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#$Date: 2024-10-06 11:14:28 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717017.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_7717017
loop_
_publ_author_name
'Kalisch, Tim'
'Schnakenburg, Gregor'
'Nikonov, Georgii I.'
'Streubel, Rainer'
_publ_section_title
;
 [4 + 1]- and [4 + 2]-cycloadditions of a thiazole-2-thione-based
 1,4-diphosphinine - broadening the scope.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16018
_journal_page_last               16022
_journal_paper_doi               10.1039/d4dt02029d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H24 N2 P2 S4'
_chemical_formula_sum            'C18 H24 N2 P2 S4'
_chemical_formula_weight         458.57
_chemical_name_systematic        TK-326
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.948(3)
_cell_angle_beta                 94.001(3)
_cell_angle_gamma                96.798(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2842(5)
_cell_length_b                   9.9259(6)
_cell_length_c                   15.0111(9)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.59
_cell_volume                     1070.17(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20653
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.966
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0297
_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)+(0.0295P)²+0.4535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5449
_reflns_number_total             6196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02029d2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7717017--7717018.cif.'
_cod_database_code               7717017
_shelx_shelxl_version_number     2017/1
_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   0.942
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6 \\sim C5-C6A
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,H5BD), C10(H10A,H10B), C11(H11A,H11B),
 C15(H15A,H15B), C17(H17A,H17B)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C6A(H6AA,H6AB,H6AC)
;
_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
S1 S 0.15950(5) 0.62077(3) 0.44451(2) 0.01658(7) Uani 1 1 d . U . . .
S2 S 0.35094(5) 0.61804(4) 0.62816(2) 0.02267(8) Uani 1 1 d . U . . .
S3 S 0.68725(4) 0.50755(4) 0.16269(2) 0.01663(7) Uani 1 1 d . U . . .
S4 S 0.49816(5) 0.28842(4) 0.02458(2) 0.02329(8) Uani 1 1 d . U . . .
P1 P 0.20029(4) 0.68138(3) 0.24159(2) 0.01388(7) Uani 1 1 d . U . . .
P2 P 0.63987(5) 0.75416(4) 0.30598(2) 0.01539(8) Uani 1 1 d . U . . .
N1 N 0.50657(15) 0.69085(11) 0.47649(7) 0.0149(2) Uani 1 1 d . U . . .
N2 N 0.33878(15) 0.47597(11) 0.12579(7) 0.0138(2) Uani 1 1 d . U . . .
C1 C 0.28770(18) 0.66849(13) 0.35667(8) 0.0147(2) Uani 1 1 d . U . . .
C2 C 0.46846(18) 0.70099(13) 0.38541(8) 0.0146(2) Uani 1 1 d . U . . .
C3 C 0.35572(19) 0.64692(14) 0.52058(9) 0.0170(2) Uani 1 1 d . U . . .
C4 C 0.69315(19) 0.72172(15) 0.52331(9) 0.0187(3) Uani 1 1 d . U . . .
H4A H 0.786574 0.704811 0.480192 0.022 Uiso 1 1 calc R . . . .
H4B H 0.705386 0.659424 0.570864 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7331(2) 0.86849(16) 0.56536(10) 0.0251(3) Uani 1 1 d D U . . .
H5AA H 0.635045 0.886010 0.605759 0.030 Uiso 0.889(4) 1 calc R . P A 1
H5AB H 0.852417 0.878945 0.602673 0.030 Uiso 0.889(4) 1 calc R . P A 1
H5BC H 0.684231 0.928866 0.522752 0.030 Uiso 0.111(4) 1 calc R . P A 2
H5BD H 0.665325 0.877426 0.620050 0.030 Uiso 0.111(4) 1 calc R . P A 2
C6 C 0.7433(2) 0.97425(17) 0.50001(12) 0.0252(4) Uani 0.889(4) 1 d D U P A 1
H6A H 0.844101 0.961008 0.461448 0.038 Uiso 0.889(4) 1 calc GR . P A 1
H6B H 0.766986 1.065135 0.532789 0.038 Uiso 0.889(4) 1 calc GR . P A 1
H6C H 0.625522 0.965869 0.463001 0.038 Uiso 0.889(4) 1 calc GR . P A 1
C7 C 0.55673(18) 0.61684(13) 0.21936(8) 0.0146(2) Uani 1 1 d . U . . .
C8 C 0.37559(17) 0.58537(13) 0.19131(8) 0.0134(2) Uani 1 1 d . U . . .
C9 C 0.49179(18) 0.41923(14) 0.10090(9) 0.0162(2) Uani 1 1 d . U . . .
C10 C 0.15221(18) 0.42376(14) 0.08496(9) 0.0159(2) Uani 1 1 d . U . . .
H10A H 0.158172 0.401606 0.019730 0.019 Uiso 1 1 calc R . . . .
H10B H 0.070009 0.495721 0.093099 0.019 Uiso 1 1 calc R . . . .
C11 C 0.0691(2) 0.29662(14) 0.12577(10) 0.0200(3) Uani 1 1 d . U . . .
H11A H -0.062284 0.273917 0.102164 0.024 Uiso 1 1 calc R . . . .
H11B H 0.135637 0.219295 0.106093 0.024 Uiso 1 1 calc R . . . .
C12 C 0.0784(2) 0.31206(15) 0.22797(10) 0.0220(3) Uani 1 1 d . U . . .
H12A H 0.012985 0.388429 0.248221 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.208410 0.329651 0.252128 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.019913 0.228019 0.249249 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.32529(19) 0.85439(14) 0.23194(9) 0.0170(2) Uani 1 1 d . U . . .
C14 C 0.5056(2) 0.88483(14) 0.25881(9) 0.0176(2) Uani 1 1 d . U . . .
C15 C 0.2052(2) 0.94808(15) 0.18841(10) 0.0223(3) Uani 1 1 d . U . . .
H15A H 0.275149 1.040336 0.191135 0.027 Uiso 1 1 calc R . . . .
H15B H 0.094219 0.954927 0.222232 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1435(2) 0.89729(17) 0.09025(10) 0.0277(3) Uani 1 1 d . U . . .
H16A H 0.252609 0.896355 0.055653 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.061015 0.958202 0.065270 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.077337 0.804884 0.087114 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.6244(2) 1.01562(15) 0.24340(10) 0.0240(3) Uani 1 1 d . U . . .
H17A H 0.728693 1.035573 0.290422 0.029 Uiso 1 1 calc R . . . .
H17B H 0.549280 1.092486 0.246854 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6996(2) 0.99995(18) 0.15099(11) 0.0300(3) Uani 1 1 d . U . . .
H18A H 0.596683 0.991470 0.104378 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.762844 0.918145 0.145700 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.787474 1.080189 0.143670 0.045 Uiso 1 1 calc GR . . . .
C6A C 0.9342(7) 0.9165(18) 0.5899(10) 0.035(4) Uani 0.111(4) 1 d D U P A 2
H6AA H 0.978244 0.869699 0.640640 0.053 Uiso 0.111(4) 1 calc GR . P A 2
H6AB H 0.950774 1.015040 0.606735 0.053 Uiso 0.111(4) 1 calc GR . P A 2
H6AC H 1.005466 0.896174 0.538452 0.053 Uiso 0.111(4) 1 calc GR . 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'
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 S1 C3 92.21(6) . . ?
C7 S3 C9 92.43(6) . . ?
C1 P1 C8 94.52(6) . . ?
C1 P1 C13 96.19(6) . . ?
C8 P1 C13 96.01(6) . . ?
C2 P2 C14 95.36(6) . . ?
C7 P2 C2 95.05(6) . . ?
C7 P2 C14 96.35(6) . . ?
C2 N1 C4 123.86(11) . . ?
C3 N1 C2 114.66(11) . . ?
C3 N1 C4 121.48(11) . . ?
C8 N2 C10 123.77(11) . . ?
C9 N2 C8 114.66(11) . . ?
C9 N2 C10 121.56(11) . . ?
S1 C1 P1 127.11(8) . . ?
C2 C1 S1 110.41(10) . . ?
C2 C1 P1 122.45(10) . . ?
N1 C2 P2 125.90(10) . . ?
C1 C2 P2 120.21(10) . . ?
C1 C2 N1 113.89(11) . . ?
S2 C3 S1 123.45(8) . . ?
N1 C3 S1 108.82(9) . . ?
N1 C3 S2 127.72(11) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.61(11) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5AA 108.5 . . ?
C4 C5 H5AB 108.5 . . ?
C4 C5 H5BC 108.7 . . ?
C4 C5 H5BD 108.7 . . ?
H5AA C5 H5AB 107.5 . . ?
H5BC C5 H5BD 107.6 . . ?
C6 C5 C4 115.06(13) . . ?
C6 C5 H5AA 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
C6A C5 C4 114.4(7) . . ?
C6A C5 H5BC 108.7 . . ?
C6A C5 H5BD 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C7 P2 127.41(8) . . ?
C8 C7 S3 110.13(10) . . ?
C8 C7 P2 122.45(10) . . ?
N2 C8 P1 125.56(9) . . ?
C7 C8 P1 120.35(10) . . ?
C7 C8 N2 114.06(11) . . ?
S4 C9 S3 123.98(8) . . ?
N2 C9 S3 108.71(9) . . ?
N2 C9 S4 127.31(10) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
N2 C10 C11 112.37(11) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.97(11) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 121.03(10) . . ?
C14 C13 C15 125.63(13) . . ?
C15 C13 P1 113.28(10) . . ?
C13 C14 P2 120.71(10) . . ?
C13 C14 C17 124.86(13) . . ?
C17 C14 P2 113.93(10) . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.2 . . ?
C13 C15 C16 111.93(12) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
C14 C17 C18 109.37(12) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
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
S1 C1 1.7349(13) . ?
S1 C3 1.7457(14) . ?
S2 C3 1.6664(14) . ?
S3 C7 1.7327(13) . ?
S3 C9 1.7424(14) . ?
S4 C9 1.6630(14) . ?
P1 C1 1.8193(13) . ?
P1 C8 1.8458(13) . ?
P1 C13 1.8682(14) . ?
P2 C2 1.8493(13) . ?
P2 C7 1.8177(14) . ?
P2 C14 1.8713(14) . ?
N1 C2 1.3907(16) . ?
N1 C3 1.3687(17) . ?
N1 C4 1.4717(17) . ?
N2 C8 1.3886(16) . ?
N2 C9 1.3673(16) . ?
N2 C10 1.4674(16) . ?
C1 C2 1.3491(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(2) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.496(2) . ?
C5 C6A 1.496(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3484(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5292(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.338(2) . ?
C13 C15 1.5084(19) . ?
C14 C17 1.5168(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
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 C1 C2 P2 179.33(7) . . . . ?
S1 C1 C2 N1 -1.03(15) . . . . ?
S3 C7 C8 P1 178.43(7) . . . . ?
S3 C7 C8 N2 0.10(14) . . . . ?
P1 C1 C2 P2 -2.64(17) . . . . ?
P1 C1 C2 N1 177.00(9) . . . . ?
P1 C13 C14 P2 0.66(16) . . . . ?
P1 C13 C14 C17 172.11(11) . . . . ?
P1 C13 C15 C16 -64.85(15) . . . . ?
P2 C7 C8 P1 -0.64(16) . . . . ?
P2 C7 C8 N2 -178.96(9) . . . . ?
P2 C14 C17 C18 86.18(14) . . . . ?
N1 C4 C5 C6 -66.13(17) . . . . ?
N1 C4 C5 C6A -163.1(6) . . . . ?
N2 C10 C11 C12 50.43(16) . . . . ?
C1 S1 C3 S2 -178.48(9) . . . . ?
C1 S1 C3 N1 0.41(10) . . . . ?
C1 P1 C8 N2 129.76(11) . . . . ?
C1 P1 C8 C7 -48.36(12) . . . . ?
C1 P1 C13 C14 47.17(12) . . . . ?
C1 P1 C13 C15 -135.35(10) . . . . ?
C2 P2 C7 S3 -130.27(9) . . . . ?
C2 P2 C7 C8 48.62(12) . . . . ?
C2 P2 C14 C13 -48.73(12) . . . . ?
C2 P2 C14 C17 138.94(10) . . . . ?
C2 N1 C3 S1 -1.08(14) . . . . ?
C2 N1 C3 S2 177.75(10) . . . . ?
C2 N1 C4 C5 93.28(15) . . . . ?
C3 S1 C1 P1 -177.57(10) . . . . ?
C3 S1 C1 C2 0.35(11) . . . . ?
C3 N1 C2 P2 -178.97(10) . . . . ?
C3 N1 C2 C1 1.41(17) . . . . ?
C3 N1 C4 C5 -87.87(15) . . . . ?
C4 N1 C2 P2 -0.04(18) . . . . ?
C4 N1 C2 C1 -179.66(12) . . . . ?
C4 N1 C3 S1 179.96(10) . . . . ?
C4 N1 C3 S2 -1.21(19) . . . . ?
C7 S3 C9 S4 179.74(9) . . . . ?
C7 S3 C9 N2 0.00(10) . . . . ?
C7 P2 C2 N1 133.66(12) . . . . ?
C7 P2 C2 C1 -46.74(12) . . . . ?
C7 P2 C14 C13 46.97(12) . . . . ?
C7 P2 C14 C17 -125.35(10) . . . . ?
C8 P1 C1 S1 -132.11(9) . . . . ?
C8 P1 C1 C2 50.21(12) . . . . ?
C8 P1 C13 C14 -48.06(12) . . . . ?
C8 P1 C13 C15 129.43(10) . . . . ?
C8 N2 C9 S3 0.06(14) . . . . ?
C8 N2 C9 S4 -179.67(10) . . . . ?
C8 N2 C10 C11 -100.00(14) . . . . ?
C9 S3 C7 P2 178.95(9) . . . . ?
C9 S3 C7 C8 -0.06(10) . . . . ?
C9 N2 C8 P1 -178.33(9) . . . . ?
C9 N2 C8 C7 -0.11(16) . . . . ?
C9 N2 C10 C11 80.37(15) . . . . ?
C10 N2 C8 P1 2.02(17) . . . . ?
C10 N2 C8 C7 -179.76(12) . . . . ?
C10 N2 C9 S3 179.72(9) . . . . ?
C10 N2 C9 S4 -0.01(18) . . . . ?
C13 P1 C1 S1 131.34(9) . . . . ?
C13 P1 C1 C2 -46.34(12) . . . . ?
C13 P1 C8 N2 -133.52(11) . . . . ?
C13 P1 C8 C7 48.36(12) . . . . ?
C13 C14 C17 C18 -85.77(18) . . . . ?
C14 P2 C2 N1 -129.46(12) . . . . ?
C14 P2 C2 C1 50.14(12) . . . . ?
C14 P2 C7 S3 133.75(9) . . . . ?
C14 P2 C7 C8 -47.36(12) . . . . ?
C14 C13 C15 C16 112.50(16) . . . . ?
C15 C13 C14 P2 -176.50(10) . . . . ?
C15 C13 C14 C17 -5.1(2) . . . . ?
