#------------------------------------------------------------------------------
#$Date: 2023-11-05 14:48:59 +0200 (Sun, 05 Nov 2023) $
#$Revision: 287280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/96/7159632.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_7159632
loop_
_publ_author_name
'Konovalov, Aleksandr V.'
'Churusova, Svetlana G.'
'Aleksanyan, Diana V.'
'Rybalkina, Ekaterina Yu'
'Aksenova, Svetlana A.'
'Peregudov, Alexander S.'
'Klemenkova, Zinaida S.'
'Kozlov, Vladimir A.'
_publ_section_title
;
 (Aminoalkyl)diphenylphosphine sulfides: synthesis and application as
 building blocks in the design of multidentate ligands for cytotoxic
 Pd(II) complexes.
;
_journal_issue                   41
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8379
_journal_page_last               8392
_journal_paper_doi               10.1039/d3ob01309j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C26 H19 Cl N3 O P Pd S, C H Cl3'
_chemical_formula_sum            'C27 H20 Cl4 N3 O P Pd S'
_chemical_formula_weight         713.69
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.396(4)
_cell_angle_beta                 105.449(4)
_cell_angle_gamma                112.525(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9279(7)
_cell_length_b                   12.9563(9)
_cell_length_c                   13.4185(10)
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.24
_cell_volume                     1424.7(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15977
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.835
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.0303
_exptl_absorpt_correction_T_min  0.0080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.2640.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0634
_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)+(0.1072P)²+3.9439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4926
_reflns_number_total             6197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01309j2.cif
_cod_data_source_block           8c
_cod_original_cell_volume        1424.69(18)
_cod_database_code               7159632
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C13(H13), C1S(H1S)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C25(H25), C24(H24), C23(H23),
  C22(H22)
;
_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
Pd1 Pd 0.35249(5) 0.35280(4) 0.09851(4) 0.01890(16) Uani 1 1 d . . . . .
Cl1 Cl 0.24509(18) 0.24871(14) -0.09065(12) 0.0248(3) Uani 1 1 d . . . . .
S1 S 0.17039(18) 0.42275(13) 0.07894(12) 0.0219(3) Uani 1 1 d . . . . .
P1 P 0.18126(19) 0.43304(14) 0.23269(13) 0.0203(3) Uani 1 1 d . . . . .
O1 O 0.6172(5) 0.4475(4) 0.4247(4) 0.0237(9) Uani 1 1 d . . . . .
N2 N 0.4487(6) 0.4370(5) 0.2638(4) 0.0210(10) Uani 1 1 d . . . . .
N1 N 0.5119(6) 0.2918(4) 0.1370(4) 0.0199(10) Uani 1 1 d . . . . .
N3 N 0.7502(8) 1.1179(5) 0.4299(5) 0.0384(15) Uani 1 1 d . . . . .
C12 C 0.5509(7) 0.4095(5) 0.3220(5) 0.0206(12) Uani 1 1 d . . . . .
C1 C 0.5865(7) 0.3252(5) 0.2492(5) 0.0212(12) Uani 1 1 d . . . . .
C2 C 0.6861(8) 0.2811(5) 0.2915(5) 0.0244(13) Uani 1 1 d . . . . .
H2 H 0.7350 0.3028 0.3697 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7132(7) 0.2048(6) 0.2183(6) 0.0252(13) Uani 1 1 d . . . . .
H3 H 0.7808 0.1731 0.2457 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6419(8) 0.1752(6) 0.1058(6) 0.0275(14) Uani 1 1 d . . . . .
H4 H 0.6617 0.1243 0.0549 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5411(8) 0.2195(6) 0.0667(5) 0.0255(13) Uani 1 1 d . . . . .
H5 H 0.4916 0.1983 -0.0113 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3942(7) 0.5114(5) 0.3248(5) 0.0200(12) Uani 1 1 d . . . . .
H13 H 0.4051 0.5011 0.3977 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4772(7) 0.6444(5) 0.3471(5) 0.0234(13) Uani 1 1 d . . . . .
C7 C 0.5501(7) 0.6876(6) 0.2799(5) 0.0237(13) Uani 1 1 d . . . . .
H7 H 0.5495 0.6333 0.2183 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6243(8) 0.8111(6) 0.3031(5) 0.0260(13) Uani 1 1 d . . . . .
H8 H 0.6767 0.8413 0.2584 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6217(7) 0.8899(5) 0.3916(5) 0.0242(13) Uani 1 1 d . . . . .
C10 C 0.5484(8) 0.8468(6) 0.4595(5) 0.0250(13) Uani 1 1 d . . . . .
H10 H 0.5475 0.9007 0.5206 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4772(8) 0.7242(5) 0.4364(5) 0.0246(13) Uani 1 1 d . . . . .
H11 H 0.4274 0.6940 0.4823 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6945(8) 1.0173(6) 0.4124(5) 0.0286(14) Uani 1 1 d . . . . .
C15 C 0.0686(7) 0.5031(5) 0.2719(5) 0.0203(12) Uani 1 1 d . . . . .
C16 C 0.0841(7) 0.5439(5) 0.3810(5) 0.0241(13) Uani 1 1 d . . . . .
H16 H 0.1581 0.5375 0.4376 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0078(8) 0.5941(5) 0.4081(6) 0.0255(13) Uani 1 1 d . . . . .
H17 H 0.0026 0.6220 0.4832 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1163(8) 0.6036(6) 0.3244(6) 0.0272(14) Uani 1 1 d . . . . .
H18 H -0.1781 0.6396 0.3431 0.033 Uiso 1 1 calc R U . . .
C19 C -0.1340(8) 0.5616(6) 0.2158(6) 0.0282(14) Uani 1 1 d . . . . .
H19 H -0.2103 0.5665 0.1596 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0417(7) 0.5115(5) 0.1864(5) 0.0226(12) Uani 1 1 d . . . . .
H20 H -0.0525 0.4838 0.1112 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1094(7) 0.2872(5) 0.2457(5) 0.0215(12) Uani 1 1 d . . . . .
C26 C 0.0191(8) 0.1812(6) 0.1512(6) 0.0270(14) Uani 1 1 d . . . . .
H26 H -0.0043 0.1846 0.0790 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0362(8) 0.0713(6) 0.1627(6) 0.0304(15) Uani 1 1 d . . . . .
H25 H -0.0993 -0.0010 0.0983 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0004(8) 0.0662(6) 0.2669(6) 0.0297(14) Uani 1 1 d . . . . .
H24 H -0.0373 -0.0098 0.2742 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0895(8) 0.1712(6) 0.3617(6) 0.0314(15) Uani 1 1 d . . . . .
H23 H 0.1136 0.1667 0.4335 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1442(8) 0.2830(6) 0.3518(6) 0.0270(14) Uani 1 1 d . . . . .
H22 H 0.2042 0.3552 0.4163 0.032 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7190(3) 1.01704(19) 0.8350(2) 0.0507(5) Uani 1 1 d . . . . .
Cl2S Cl 0.8076(2) 1.14060(16) 0.69007(15) 0.0384(4) Uani 1 1 d . . . . .
Cl3S Cl 0.7531(2) 1.25612(17) 0.87458(16) 0.0411(4) Uani 1 1 d . . . . .
C1S C 0.8255(8) 1.1584(6) 0.8270(6) 0.0291(14) Uani 1 1 d . . . . .
H1S H 0.9402 1.1940 0.8760 0.035 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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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
Cl1 Pd1 S1 90.41(5) . . ?
N2 Pd1 Cl1 177.19(15) . . ?
N2 Pd1 S1 92.01(14) . . ?
N2 Pd1 N1 81.0(2) . . ?
N1 Pd1 Cl1 96.47(15) . . ?
N1 Pd1 S1 171.89(15) . . ?
P1 S1 Pd1 90.18(7) . . ?
C13 P1 S1 106.4(2) . . ?
C15 P1 S1 110.4(2) . . ?
C15 P1 C13 115.1(3) . . ?
C15 P1 C21 108.6(3) . . ?
C21 P1 S1 113.1(2) . . ?
C21 P1 C13 103.2(3) . . ?
C12 N2 Pd1 117.2(4) . . ?
C12 N2 C13 118.1(5) . . ?
C13 N2 Pd1 123.9(4) . . ?
C1 N1 Pd1 112.5(4) . . ?
C5 N1 Pd1 127.8(4) . . ?
C5 N1 C1 119.6(5) . . ?
O1 C12 N2 126.9(6) . . ?
O1 C12 C1 120.4(5) . . ?
N2 C12 C1 112.6(5) . . ?
N1 C1 C12 116.1(5) . . ?
N1 C1 C2 121.0(5) . . ?
C2 C1 C12 122.9(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
P1 C13 H13 108.6 . . ?
N2 C13 P1 100.1(4) . . ?
N2 C13 H13 108.6 . . ?
N2 C13 C6 116.3(5) . . ?
C6 C13 P1 114.2(4) . . ?
C6 C13 H13 108.6 . . ?
C7 C6 C13 121.7(5) . . ?
C7 C6 C11 119.8(6) . . ?
C11 C6 C13 118.5(6) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(6) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 C14 119.4(6) . . ?
C10 C9 C14 120.1(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
N3 C14 C9 178.7(8) . . ?
C16 C15 P1 121.4(5) . . ?
C16 C15 C20 120.7(5) . . ?
C20 C15 P1 117.8(5) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 121.0 . . ?
C19 C20 C15 118.1(6) . . ?
C19 C20 H20 121.0 . . ?
C26 C21 P1 120.7(5) . . ?
C22 C21 P1 118.9(5) . . ?
C22 C21 C26 120.4(6) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(6) . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.1(7) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 H22 120.6 . . ?
Cl1S C1S H1S 108.9 . . ?
Cl2S C1S Cl1S 110.6(4) . . ?
Cl2S C1S Cl3S 110.2(4) . . ?
Cl2S C1S H1S 108.9 . . ?
Cl3S C1S Cl1S 109.5(4) . . ?
Cl3S C1S H1S 108.8 . . ?
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
Pd1 Cl1 2.2954(15) . ?
Pd1 S1 2.2960(15) . ?
Pd1 N2 1.993(5) . ?
Pd1 N1 2.027(5) . ?
S1 P1 2.007(2) . ?
P1 C13 1.847(6) . ?
P1 C15 1.795(6) . ?
P1 C21 1.815(6) . ?
O1 C12 1.236(7) . ?
N2 C12 1.323(8) . ?
N2 C13 1.471(7) . ?
N1 C1 1.364(8) . ?
N1 C5 1.340(8) . ?
N3 C14 1.138(9) . ?
C12 C1 1.502(8) . ?
C1 C2 1.383(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(9) . ?
C5 H5 0.9500 . ?
C13 H13 1.0000 . ?
C13 C6 1.510(8) . ?
C6 C7 1.386(9) . ?
C6 C11 1.390(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(9) . ?
C9 C10 1.396(9) . ?
C9 C14 1.445(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(9) . ?
C11 H11 0.9500 . ?
C15 C16 1.381(9) . ?
C15 C20 1.416(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(8) . ?
C20 H20 0.9500 . ?
C21 C26 1.394(8) . ?
C21 C22 1.392(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.378(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(10) . ?
C22 H22 0.9500 . ?
Cl1S C1S 1.775(7) . ?
Cl2S C1S 1.749(7) . ?
Cl3S C1S 1.760(7) . ?
C1S H1S 1.0000 . ?
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
Pd1 N2 C12 O1 -176.5(5) . . . . ?
Pd1 N2 C12 C1 5.1(7) . . . . ?
Pd1 N2 C13 P1 31.2(5) . . . . ?
Pd1 N2 C13 C6 -92.3(6) . . . . ?
Pd1 N1 C1 C12 -6.1(6) . . . . ?
Pd1 N1 C1 C2 172.6(5) . . . . ?
Pd1 N1 C5 C4 -173.1(5) . . . . ?
S1 P1 C13 N2 -53.0(4) . . . . ?
S1 P1 C13 C6 71.9(4) . . . . ?
S1 P1 C15 C16 -166.0(4) . . . . ?
S1 P1 C15 C20 16.3(5) . . . . ?
S1 P1 C21 C26 -15.8(6) . . . . ?
S1 P1 C21 C22 165.0(4) . . . . ?
P1 C13 C6 C7 -90.5(6) . . . . ?
P1 C13 C6 C11 88.3(6) . . . . ?
P1 C15 C16 C17 -178.0(5) . . . . ?
P1 C15 C20 C19 177.5(5) . . . . ?
P1 C21 C26 C25 -179.2(5) . . . . ?
P1 C21 C22 C23 -179.8(5) . . . . ?
O1 C12 C1 N1 -177.7(5) . . . . ?
O1 C12 C1 C2 3.6(9) . . . . ?
N2 C12 C1 N1 0.9(8) . . . . ?
N2 C12 C1 C2 -177.8(6) . . . . ?
N2 C13 C6 C7 25.2(8) . . . . ?
N2 C13 C6 C11 -155.9(6) . . . . ?
N1 C1 C2 C3 2.0(9) . . . . ?
C12 N2 C13 P1 -138.4(5) . . . . ?
C12 N2 C13 C6 98.1(7) . . . . ?
C12 C1 C2 C3 -179.4(6) . . . . ?
C1 N1 C5 C4 2.0(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 -1.5(10) . . . . ?
C3 C4 C5 N1 0.3(10) . . . . ?
C5 N1 C1 C12 178.1(5) . . . . ?
C5 N1 C1 C2 -3.1(9) . . . . ?
C13 P1 C15 C16 -45.7(6) . . . . ?
C13 P1 C15 C20 136.6(5) . . . . ?
C13 P1 C21 C26 -130.3(5) . . . . ?
C13 P1 C21 C22 50.5(5) . . . . ?
C13 N2 C12 O1 -6.2(10) . . . . ?
C13 N2 C12 C1 175.4(5) . . . . ?
C13 C6 C7 C8 179.5(6) . . . . ?
C13 C6 C11 C10 -178.6(6) . . . . ?
C6 C7 C8 C9 -1.5(10) . . . . ?
C7 C6 C11 C10 0.3(10) . . . . ?
C7 C8 C9 C10 1.6(10) . . . . ?
C7 C8 C9 C14 -177.9(6) . . . . ?
C8 C9 C10 C11 -0.6(10) . . . . ?
C9 C10 C11 C6 -0.3(10) . . . . ?
C11 C6 C7 C8 0.6(9) . . . . ?
C14 C9 C10 C11 178.8(6) . . . . ?
C15 P1 C13 N2 -175.5(4) . . . . ?
C15 P1 C13 C6 -50.6(5) . . . . ?
C15 P1 C21 C26 107.1(5) . . . . ?
C15 P1 C21 C22 -72.1(5) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
C16 C15 C20 C19 -0.2(9) . . . . ?
C16 C17 C18 C19 1.2(10) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
C18 C19 C20 C15 1.3(9) . . . . ?
C20 C15 C16 C17 -0.3(9) . . . . ?
C21 P1 C13 N2 66.4(4) . . . . ?
C21 P1 C13 C6 -168.7(4) . . . . ?
C21 P1 C15 C16 69.4(6) . . . . ?
C21 P1 C15 C20 -108.3(5) . . . . ?
C21 C26 C25 C24 -1.0(10) . . . . ?
C26 C21 C22 C23 1.0(9) . . . . ?
C26 C25 C24 C23 1.0(10) . . . . ?
C25 C24 C23 C22 0.0(11) . . . . ?
C24 C23 C22 C21 -1.0(10) . . . . ?
C22 C21 C26 C25 0.0(10) . . . . ?
