#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016165.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_7016165
loop_
_publ_author_name
'Oztopcu, Ozgür'
'Mereiter, Kurt'
'Puchberger, Michael'
'Kirchner, Karl A.'
_publ_section_title
;
 Tri- and tetracoordinate copper(i) complexes bearing bidentate
 soft/hard SN and SeN ligands based on 2-aminopyridine.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7008
_journal_page_last               7021
_journal_paper_doi               10.1039/c1dt10377f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C11 H19 N2 P S'
_chemical_formula_sum            'C11 H19 N2 P S'
_chemical_formula_weight         242.31
_chemical_name_common            '1462 SPN-iPr at 100K'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.842(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0217(4)
_cell_length_b                   10.5230(2)
_cell_length_c                   16.4570(4)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.34
_cell_volume                     2625.91(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28789
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.8597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                6948
_reflns_number_total             7633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10377f.txt
_cod_data_source_block           1b-1462
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2625.91(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016165
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.228323(16) 0.46496(2) 0.266634(15) 0.01765(6) Uani 1 1 d . . .
P1 P 0.294042(15) 0.32385(2) 0.238145(14) 0.01347(5) Uani 1 1 d . . .
N1 N 0.43963(5) 0.19678(8) 0.18998(5) 0.01931(16) Uani 1 1 d . . .
N2 N 0.37380(5) 0.38801(7) 0.20517(5) 0.01581(14) Uani 1 1 d . . .
H2N H 0.3766 0.4715 0.2048 0.019 Uiso 1 1 calc R . .
C1 C 0.43600(6) 0.32227(9) 0.17837(6) 0.01579(16) Uani 1 1 d . . .
C2 C 0.49202(6) 0.38926(10) 0.14307(6) 0.02000(18) Uani 1 1 d . . .
H2 H 0.4871 0.4787 0.1354 0.024 Uiso 1 1 calc R . .
C3 C 0.55453(7) 0.32069(11) 0.11992(7) 0.0243(2) Uani 1 1 d . . .
H3 H 0.5931 0.3626 0.0953 0.029 Uiso 1 1 calc R . .
C4 C 0.56033(7) 0.18989(11) 0.13298(7) 0.0256(2) Uani 1 1 d . . .
H4 H 0.6034 0.1411 0.1185 0.031 Uiso 1 1 calc R . .
C5 C 0.50187(7) 0.13296(10) 0.16748(7) 0.02307(19) Uani 1 1 d . . .
H5 H 0.5056 0.0436 0.1759 0.028 Uiso 1 1 calc R . .
C6 C 0.22711(6) 0.22743(9) 0.14814(6) 0.01829(17) Uani 1 1 d . . .
H6 H 0.2672 0.1655 0.1332 0.022 Uiso 1 1 calc R . .
C7 C 0.18660(8) 0.31294(11) 0.06979(7) 0.0275(2) Uani 1 1 d . . .
H7A H 0.1576 0.2601 0.0195 0.041 Uiso 1 1 calc R . .
H7B H 0.2332 0.3635 0.0587 0.041 Uiso 1 1 calc R . .
H7C H 0.1432 0.3699 0.0810 0.041 Uiso 1 1 calc R . .
C8 C 0.15468(7) 0.15171(11) 0.16845(7) 0.0259(2) Uani 1 1 d . . .
H8A H 0.1188 0.1070 0.1167 0.039 Uiso 1 1 calc R . .
H8B H 0.1172 0.2099 0.1878 0.039 Uiso 1 1 calc R . .
H8C H 0.1817 0.0898 0.2138 0.039 Uiso 1 1 calc R . .
C9 C 0.34750(6) 0.22063(9) 0.33034(6) 0.01930(18) Uani 1 1 d . . .
H9 H 0.3615 0.1377 0.3080 0.023 Uiso 1 1 calc R . .
C10 C 0.43422(7) 0.27979(12) 0.38702(7) 0.0278(2) Uani 1 1 d . . .
H10A H 0.4604 0.2256 0.4372 0.042 Uiso 1 1 calc R . .
H10B H 0.4225 0.3643 0.4060 0.042 Uiso 1 1 calc R . .
H10C H 0.4752 0.2874 0.3541 0.042 Uiso 1 1 calc R . .
C11 C 0.28696(8) 0.19403(11) 0.38422(7) 0.0278(2) Uani 1 1 d . . .
H11A H 0.3168 0.1363 0.4314 0.042 Uiso 1 1 calc R . .
H11B H 0.2321 0.1548 0.3479 0.042 Uiso 1 1 calc R . .
H11C H 0.2734 0.2741 0.4077 0.042 Uiso 1 1 calc R . .
S2 S 0.321245(15) 0.61130(2) 0.049597(15) 0.01724(6) Uani 1 1 d . . .
P2 P 0.222400(15) 0.72838(2) 0.035257(15) 0.01369(6) Uani 1 1 d . . .
N3 N 0.06091(5) 0.84375(8) 0.06950(6) 0.02198(17) Uani 1 1 d . . .
N4 N 0.16283(5) 0.67719(8) 0.09637(5) 0.01783(15) Uani 1 1 d . . .
H4N H 0.1816 0.6070 0.1257 0.021 Uiso 1 1 calc R . .
C12 C 0.08759(6) 0.73167(9) 0.10654(6) 0.01744(17) Uani 1 1 d . . .
C13 C 0.04335(7) 0.66608(11) 0.15517(6) 0.02259(19) Uani 1 1 d . . .
H13 H 0.0621 0.5841 0.1779 0.027 Uiso 1 1 calc R . .
C14 C -0.02803(7) 0.72467(13) 0.16871(7) 0.0290(2) Uani 1 1 d . . .
H14 H -0.0589 0.6834 0.2017 0.035 Uiso 1 1 calc R . .
C15 C -0.05466(7) 0.84401(12) 0.13400(8) 0.0296(2) Uani 1 1 d . . .
H15 H -0.1024 0.8871 0.1443 0.035 Uiso 1 1 calc R . .
C16 C -0.00945(7) 0.89800(10) 0.08409(8) 0.0263(2) Uani 1 1 d . . .
H16 H -0.0290 0.9782 0.0584 0.032 Uiso 1 1 calc R . .
C17 C 0.25909(6) 0.88939(8) 0.07158(6) 0.01620(16) Uani 1 1 d . . .
H17 H 0.2058 0.9431 0.0648 0.019 Uiso 1 1 calc R . .
C18 C 0.31352(7) 0.88475(10) 0.16721(6) 0.02245(19) Uani 1 1 d . . .
H18A H 0.3346 0.9703 0.1871 0.034 Uiso 1 1 calc R . .
H18B H 0.3641 0.8280 0.1755 0.034 Uiso 1 1 calc R . .
H18C H 0.2767 0.8530 0.2001 0.034 Uiso 1 1 calc R . .
C19 C 0.31214(7) 0.94917(10) 0.01891(7) 0.02221(19) Uani 1 1 d . . .
H19A H 0.3325 1.0338 0.0417 0.033 Uiso 1 1 calc R . .
H19B H 0.2747 0.9565 -0.0412 0.033 Uiso 1 1 calc R . .
H19C H 0.3632 0.8954 0.0225 0.033 Uiso 1 1 calc R . .
C20 C 0.14719(6) 0.73410(9) -0.07623(6) 0.01842(17) Uani 1 1 d . . .
H20 H 0.1159 0.8178 -0.0857 0.022 Uiso 1 1 calc R . .
C21 C 0.07815(7) 0.62794(12) -0.09235(7) 0.0285(2) Uani 1 1 d . . .
H21A H 0.0421 0.6276 -0.1531 0.043 Uiso 1 1 calc R . .
H21B H 0.0403 0.6426 -0.0569 0.043 Uiso 1 1 calc R . .
H21C H 0.1080 0.5458 -0.0773 0.043 Uiso 1 1 calc R . .
C22 C 0.19814(7) 0.72190(10) -0.14043(6) 0.0237(2) Uani 1 1 d . . .
H22A H 0.1568 0.7268 -0.1991 0.035 Uiso 1 1 calc R . .
H22B H 0.2290 0.6401 -0.1321 0.035 Uiso 1 1 calc R . .
H22C H 0.2412 0.7911 -0.1311 0.035 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'
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
N2 P1 C6 105.60(4) . . ?
N2 P1 C9 107.67(4) . . ?
C6 P1 C9 109.62(5) . . ?
N2 P1 S1 107.18(3) . . ?
C6 P1 S1 113.18(3) . . ?
C9 P1 S1 113.14(3) . . ?
C1 N1 C5 117.12(9) . . ?
C1 N2 P1 126.65(6) . . ?
C1 N2 H2N 116.7 . . ?
P1 N2 H2N 116.7 . . ?
N1 C1 N2 116.63(8) . . ?
N1 C1 C2 123.48(9) . . ?
N2 C1 C2 119.87(8) . . ?
C3 C2 C1 117.88(10) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.43(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.22(9) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 123.85(10) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C8 C6 C7 110.12(9) . . ?
C8 C6 P1 113.53(7) . . ?
C7 C6 P1 109.48(7) . . ?
C8 C6 H6 107.8 . . ?
C7 C6 H6 107.8 . . ?
P1 C6 H6 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 109.87(9) . . ?
C10 C9 P1 110.57(7) . . ?
C11 C9 P1 111.80(7) . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
P1 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 P2 C17 106.59(4) . . ?
N4 P2 C20 106.91(4) . . ?
C17 P2 C20 109.45(4) . . ?
N4 P2 S2 108.60(3) . . ?
C17 P2 S2 112.40(3) . . ?
C20 P2 S2 112.56(3) . . ?
C12 N3 C16 117.05(9) . . ?
C12 N4 P2 128.31(7) . . ?
C12 N4 H4N 115.8 . . ?
P2 N4 H4N 115.8 . . ?
N3 C12 N4 118.12(8) . . ?
N3 C12 C13 123.17(9) . . ?
N4 C12 C13 118.70(9) . . ?
C14 C13 C12 117.92(10) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C15 119.90(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 117.80(10) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
N3 C16 C15 124.02(11) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C19 C17 C18 110.99(8) . . ?
C19 C17 P2 111.96(6) . . ?
C18 C17 P2 108.79(6) . . ?
C19 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
P2 C17 H17 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.53(8) . . ?
C21 C20 P2 110.58(7) . . ?
C22 C20 P2 111.13(7) . . ?
C21 C20 H20 108.5 . . ?
C22 C20 H20 108.5 . . ?
P2 C20 H20 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 P1 1.9627(3) . ?
P1 N2 1.6826(8) . ?
P1 C6 1.8297(10) . ?
P1 C9 1.8375(10) . ?
N1 C1 1.3329(12) . ?
N1 C5 1.3494(12) . ?
N2 C1 1.3963(11) . ?
N2 H2N 0.8800 . ?
C1 C2 1.4061(13) . ?
C2 C3 1.3840(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.3916(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3792(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.5310(13) . ?
C6 C7 1.5339(14) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5332(15) . ?
C9 C11 1.5365(14) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
S2 P2 1.9596(3) . ?
P2 N4 1.6830(8) . ?
P2 C17 1.8294(9) . ?
P2 C20 1.8423(10) . ?
N3 C12 1.3331(13) . ?
N3 C16 1.3525(13) . ?
N4 C12 1.3928(12) . ?
N4 H4N 0.8800 . ?
C12 C13 1.4091(13) . ?
C13 C14 1.3792(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.3885(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3806(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.5315(13) . ?
C17 C18 1.5340(13) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5338(14) . ?
C20 C22 1.5350(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N S2 0.88 2.83 3.3753(8) 121.6 .
N4 H4N S1 0.88 2.66 3.4700(8) 154.2 .
C2 H2 S2 0.95 2.93 3.5487(10) 124.0 .
C13 H13 S1 0.95 2.88 3.6215(11) 135.9 .
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
C6 P1 N2 C1 -58.86(9) . . . . ?
C9 P1 N2 C1 58.18(9) . . . . ?
S1 P1 N2 C1 -179.80(7) . . . . ?
C5 N1 C1 N2 -177.42(8) . . . . ?
C5 N1 C1 C2 1.12(14) . . . . ?
P1 N2 C1 N1 -8.89(12) . . . . ?
P1 N2 C1 C2 172.52(7) . . . . ?
N1 C1 C2 C3 -0.51(14) . . . . ?
N2 C1 C2 C3 177.98(9) . . . . ?
C1 C2 C3 C4 -0.64(15) . . . . ?
C2 C3 C4 C5 1.12(15) . . . . ?
C1 N1 C5 C4 -0.60(15) . . . . ?
C3 C4 C5 N1 -0.51(16) . . . . ?
N2 P1 C6 C8 175.25(7) . . . . ?
C9 P1 C6 C8 59.53(8) . . . . ?
S1 P1 C6 C8 -67.80(8) . . . . ?
N2 P1 C6 C7 -61.24(8) . . . . ?
C9 P1 C6 C7 -176.96(7) . . . . ?
S1 P1 C6 C7 55.71(8) . . . . ?
N2 P1 C9 C10 37.60(8) . . . . ?
C6 P1 C9 C10 152.01(7) . . . . ?
S1 P1 C9 C10 -80.64(7) . . . . ?
N2 P1 C9 C11 160.36(7) . . . . ?
C6 P1 C9 C11 -85.23(8) . . . . ?
S1 P1 C9 C11 42.12(8) . . . . ?
C17 P2 N4 C12 58.03(9) . . . . ?
C20 P2 N4 C12 -58.95(9) . . . . ?
S2 P2 N4 C12 179.35(8) . . . . ?
C16 N3 C12 N4 -176.52(9) . . . . ?
C16 N3 C12 C13 3.54(15) . . . . ?
P2 N4 C12 N3 -5.71(13) . . . . ?
P2 N4 C12 C13 174.23(7) . . . . ?
N3 C12 C13 C14 -3.71(15) . . . . ?
N4 C12 C13 C14 176.35(9) . . . . ?
C12 C13 C14 C15 0.67(15) . . . . ?
C13 C14 C15 C16 2.16(16) . . . . ?
C12 N3 C16 C15 -0.41(16) . . . . ?
C14 C15 C16 N3 -2.40(17) . . . . ?
N4 P2 C17 C19 -178.24(7) . . . . ?
C20 P2 C17 C19 -62.96(8) . . . . ?
S2 P2 C17 C19 62.89(7) . . . . ?
N4 P2 C17 C18 58.73(7) . . . . ?
C20 P2 C17 C18 174.01(7) . . . . ?
S2 P2 C17 C18 -60.14(7) . . . . ?
N4 P2 C20 C21 -33.31(8) . . . . ?
C17 P2 C20 C21 -148.38(7) . . . . ?
S2 P2 C20 C21 85.86(7) . . . . ?
N4 P2 C20 C22 -155.18(7) . . . . ?
C17 P2 C20 C22 89.75(7) . . . . ?
S2 P2 C20 C22 -36.01(8) . . . . ?
