#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:02:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180056 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050221.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_7050221
loop_
_publ_author_name
'Virginie Vicente'
'Alain Fruchier'
'Marc Taillefer'
'Corinne Combes-Chamalet'
'Ian J. Scowen'
'Françoise Plénat'
'Henri-Jean Cristau'
_publ_section_title
;
 Synthesis and structural studies (1H, 13C, 31P NMR and X-ray) of new
 C-bonded cyclotriphosphazenes with heterocyclic substituents from
 novel phosphinic acid derivatives
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              418
_journal_page_last               424
_journal_paper_doi               10.1039/b311046j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C25 H13 Cl3 N3 P3 S6'
_chemical_formula_weight         747
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-02-20T08:16:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.673(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.420(2)
_cell_length_b                   15.7094(16)
_cell_length_c                   20.428(4)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.89
_cell_volume                     6189.9(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6293
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.88
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+13.1621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                3187
_reflns_number_total             5446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311046j.txt
_cod_data_source_block           sx019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6190.0(14)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7050221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
S11 S 0.13462(8) 0.28062(12) 0.07110(8) 0.0596(5) Uani 1 1 d . . .
S12 S 0.20264(9) 0.64898(11) 0.08487(9) 0.0645(5) Uani 1 1 d . . .
S21 S 0.22930(9) 0.64413(10) 0.31657(8) 0.0572(5) Uani 1 1 d . . .
S22 S 0.21723(7) 0.26660(9) 0.32727(7) 0.0390(4) Uani 1 1 d . . .
S31 S 0.45782(8) 0.28913(10) 0.18796(8) 0.0523(4) Uani 1 1 d . . .
S32 S 0.38094(8) 0.65513(10) 0.17625(8) 0.0529(4) Uani 1 1 d . . .
P1 P 0.21836(7) 0.45039(9) 0.12570(6) 0.0323(3) Uani 1 1 d . . .
P2 P 0.24500(7) 0.45089(9) 0.26377(6) 0.0301(3) Uani 1 1 d . . .
P3 P 0.35401(6) 0.45167(9) 0.18565(6) 0.0307(3) Uani 1 1 d . . .
N1 N 0.19313(19) 0.4524(3) 0.19727(19) 0.0356(10) Uani 1 1 d . . .
N2 N 0.32523(19) 0.4451(3) 0.25614(19) 0.0375(11) Uani 1 1 d . . .
N3 N 0.29878(19) 0.4326(3) 0.12316(19) 0.0327(10) Uani 1 1 d . . .
C111 C 0.0697(3) 0.3002(6) 0.0097(3) 0.075(2) Uani 1 1 d . . .
H111 H 0.0394 0.2585 -0.0086 0.09 Uiso 1 1 calc R . .
C112 C 0.0666(3) 0.3830(6) -0.0100(3) 0.073(2) Uani 1 1 d . . .
H112 H 0.0341 0.4044 -0.0429 0.088 Uiso 1 1 calc R . .
C113 C 0.1189(3) 0.4323(5) 0.0256(3) 0.0497(17) Uani 1 1 d . . .
C114 C 0.1611(3) 0.3851(4) 0.0712(3) 0.0427(14) Uani 1 1 d . . .
C121 C 0.1388(4) 0.6674(6) 0.0204(4) 0.081(3) Uani 1 1 d . . .
H121 H 0.1268 0.7215 0.0043 0.097 Uiso 1 1 calc R . .
C122 C 0.1084(4) 0.5968(6) -0.0039(3) 0.073(2) Uani 1 1 d . . .
H122 H 0.0731 0.5957 -0.0388 0.087 Uiso 1 1 calc R . .
C123 C 0.1363(3) 0.5227(5) 0.0297(3) 0.0519(18) Uani 1 1 d . . .
C124 C 0.1877(3) 0.5425(4) 0.0791(3) 0.0447(15) Uani 1 1 d . . .
C211 C 0.2035(3) 0.6496(4) 0.3941(3) 0.0614(18) Uani 1 1 d . . .
H211 H 0.1975 0.7006 0.4159 0.074 Uiso 1 1 calc R . .
C212 C 0.1931(3) 0.5727(4) 0.4200(3) 0.0532(17) Uani 1 1 d . . .
H212 H 0.1786 0.5644 0.4613 0.064 Uiso 1 1 calc R . .
C213 C 0.2068(3) 0.5059(3) 0.3767(3) 0.0342(12) Uani 1 1 d . . .
C214 C 0.2269(3) 0.5357(3) 0.3187(3) 0.0377(13) Uani 1 1 d . . .
C221 C 0.1923(3) 0.2717(4) 0.4048(3) 0.0434(15) Uani 1 1 d . . .
H221 H 0.1829 0.224 0.4292 0.052 Uiso 1 1 calc R . .
C222 C 0.1875(3) 0.3528(4) 0.4270(3) 0.0425(14) Uani 1 1 d . . .
H222 H 0.1752 0.367 0.4682 0.051 Uiso 1 1 calc R . .
C223 C 0.2037(3) 0.4130(3) 0.3794(2) 0.0344(13) Uani 1 1 d . . .
C224 C 0.2212(2) 0.3749(3) 0.3230(2) 0.0320(12) Uani 1 1 d . . .
C311 C 0.5432(3) 0.3170(5) 0.1865(3) 0.0642(19) Uani 1 1 d . . .
H311 H 0.5792 0.2778 0.1877 0.077 Uiso 1 1 calc R . .
C312 C 0.5524(3) 0.4021(4) 0.1835(3) 0.0531(17) Uani 1 1 d . . .
H312 H 0.5953 0.4282 0.1825 0.064 Uiso 1 1 calc R . .
C313 C 0.4895(3) 0.4464(4) 0.1820(2) 0.0370(13) Uani 1 1 d . . .
C314 C 0.4336(2) 0.3938(3) 0.1843(2) 0.0346(13) Uani 1 1 d . . .
C321 C 0.4661(3) 0.6816(4) 0.1720(3) 0.0584(18) Uani 1 1 d . . .
H321 H 0.4818 0.7372 0.1686 0.07 Uiso 1 1 calc R . .
C322 C 0.5074(3) 0.6133(4) 0.1741(3) 0.0526(16) Uani 1 1 d . . .
H322 H 0.5551 0.6161 0.1727 0.063 Uiso 1 1 calc R . .
C323 C 0.4707(3) 0.5370(4) 0.1787(2) 0.0393(14) Uani 1 1 d . . .
C324 C 0.4013(3) 0.5494(3) 0.1791(2) 0.0369(12) Uani 1 1 d . . .
C1SA C 0.44072(13) 0.5017(2) 0.37575(11) 0.102(3) Uani 1 1 d . . .
H1SA H 0.4078 0.4883 0.3371 0.122 Uiso 1 1 calc R A 1
Cl1C Cl 0.44108(13) 0.6062(2) 0.38772(11) 0.255(5) Uani 0.6 1 d PR A 1
Cl2C Cl 0.51884(13) 0.4670(2) 0.36271(11) 0.218(4) Uani 0.6 1 d PR A 1
Cl3C Cl 0.41298(13) 0.4551(2) 0.44332(11) 0.139(2) Uani 0.6 1 d PR A 1
Cl1D Cl 0.40006(13) 0.5638(2) 0.42335(11) 0.331(12) Uani 0.4 1 d PR A 2
Cl2D Cl 0.51288(13) 0.5600(2) 0.35929(11) 0.137(3) Uani 0.4 1 d PR A 2
Cl3D Cl 0.47612(13) 0.4071(2) 0.40616(11) 0.284(8) Uani 0.4 1 d PR 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 0 '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'
Cl Cl 0.1484 0.1585 '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
C111 S11 C114 91.4(4) . . ?
C124 S12 C121 90.6(4) . . ?
C214 S21 C211 90.9(3) . . ?
C224 S22 C221 91.1(3) . . ?
C314 S31 C311 90.9(3) . . ?
C324 S32 C321 91.0(3) . . ?
N3 P1 N1 116.1(2) . . ?
N3 P1 C124 113.0(2) . . ?
N1 P1 C124 110.6(2) . . ?
N3 P1 C114 114.7(2) . . ?
N1 P1 C114 110.2(2) . . ?
C124 P1 C114 89.3(3) . . ?
N2 P2 N1 116.6(2) . . ?
N2 P2 C224 111.1(2) . . ?
N1 P2 C224 113.4(2) . . ?
N2 P2 C214 111.6(2) . . ?
N1 P2 C214 111.7(2) . . ?
C224 P2 C214 89.3(2) . . ?
N3 P3 N2 115.6(2) . . ?
N3 P3 C314 113.1(2) . . ?
N2 P3 C314 111.7(2) . . ?
N3 P3 C324 113.7(2) . . ?
N2 P3 C324 110.8(2) . . ?
C314 P3 C324 89.0(2) . . ?
P2 N1 P1 123.3(2) . . ?
P2 N2 P3 122.1(3) . . ?
P1 N3 P3 120.7(2) . . ?
C112 C111 S11 113.3(6) . . ?
C111 C112 C113 111.6(7) . . ?
C114 C113 C112 112.8(7) . . ?
C114 C113 C123 111.6(5) . . ?
C112 C113 C123 135.4(6) . . ?
C113 C114 S11 111.0(4) . . ?
C113 C114 P1 112.7(5) . . ?
S11 C114 P1 135.0(4) . . ?
C122 C121 S12 113.2(6) . . ?
C121 C122 C123 112.1(7) . . ?
C124 C123 C122 111.9(7) . . ?
C124 C123 C113 114.0(5) . . ?
C122 C123 C113 134.0(6) . . ?
C123 C124 S12 112.2(5) . . ?
C123 C124 P1 112.1(5) . . ?
S12 C124 P1 135.5(4) . . ?
C212 C211 S21 113.1(5) . . ?
C211 C212 C213 111.9(5) . . ?
C214 C213 C212 112.2(5) . . ?
C214 C213 C223 113.0(5) . . ?
C212 C213 C223 134.8(5) . . ?
C213 C214 S21 112.0(4) . . ?
C213 C214 P2 112.4(4) . . ?
S21 C214 P2 135.6(3) . . ?
C222 C221 S22 113.0(4) . . ?
C221 C222 C223 111.6(5) . . ?
C224 C223 C222 112.3(5) . . ?
C224 C223 C213 112.8(5) . . ?
C222 C223 C213 134.9(5) . . ?
C223 C224 S22 112.0(4) . . ?
C223 C224 P2 112.5(4) . . ?
S22 C224 P2 135.5(3) . . ?
C312 C311 S31 112.7(5) . . ?
C311 C312 C313 111.8(6) . . ?
C314 C313 C312 113.1(5) . . ?
C314 C313 C323 113.1(5) . . ?
C312 C313 C323 133.8(5) . . ?
C313 C314 S31 111.5(4) . . ?
C313 C314 P3 112.5(4) . . ?
S31 C314 P3 136.0(3) . . ?
C322 C321 S32 112.5(5) . . ?
C321 C322 C323 112.3(5) . . ?
C324 C323 C322 112.9(6) . . ?
C324 C323 C313 112.2(5) . . ?
C322 C323 C313 134.9(5) . . ?
C323 C324 S32 111.4(4) . . ?
C323 C324 P3 113.0(4) . . ?
S32 C324 P3 135.5(3) . . ?
Cl1D C1SA Cl1C 47.1 . . ?
Cl1D C1SA Cl2C 143.1 . . ?
Cl1C C1SA Cl2C 111.1 . . ?
Cl1D C1SA Cl3C 63.7 . . ?
Cl1C C1SA Cl3C 107.6 . . ?
Cl2C C1SA Cl3C 111.7 . . ?
Cl1D C1SA Cl3D 119.9 . . ?
Cl1C C1SA Cl3D 143.6 . . ?
Cl2C C1SA Cl3D 56.1 . . ?
Cl3C C1SA Cl3D 59.2 . . ?
Cl1D C1SA Cl2D 104.8 . . ?
Cl1C C1SA Cl2D 61.2 . . ?
Cl2C C1SA Cl2D 51 . . ?
Cl3C C1SA Cl2D 136.1 . . ?
Cl3D C1SA Cl2D 103.1 . . ?
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
S11 C111 1.699(7) . ?
S11 C114 1.720(6) . ?
S12 C124 1.700(6) . ?
S12 C121 1.726(8) . ?
S21 C214 1.704(5) . ?
S21 C211 1.717(6) . ?
S22 C224 1.706(5) . ?
S22 C221 1.711(5) . ?
S31 C314 1.710(5) . ?
S31 C311 1.718(6) . ?
S32 C324 1.707(5) . ?
S32 C321 1.718(6) . ?
P1 N3 1.593(4) . ?
P1 N1 1.595(4) . ?
P1 C124 1.795(6) . ?
P1 C114 1.801(6) . ?
P2 N2 1.586(4) . ?
P2 N1 1.595(4) . ?
P2 C224 1.798(5) . ?
P2 C214 1.803(5) . ?
P3 N3 1.597(4) . ?
P3 N2 1.608(4) . ?
P3 C314 1.795(5) . ?
P3 C324 1.802(5) . ?
C111 C112 1.361(10) . ?
C112 C113 1.410(9) . ?
C113 C114 1.382(8) . ?
C113 C123 1.459(9) . ?
C121 C122 1.325(10) . ?
C122 C123 1.427(9) . ?
C123 C124 1.370(8) . ?
C211 C212 1.344(8) . ?
C212 C213 1.417(7) . ?
C213 C214 1.373(7) . ?
C213 C223 1.461(7) . ?
C221 C222 1.358(7) . ?
C222 C223 1.417(7) . ?
C223 C224 1.377(6) . ?
C311 C312 1.351(8) . ?
C312 C313 1.404(7) . ?
C313 C314 1.369(7) . ?
C313 C323 1.468(8) . ?
C321 C322 1.337(8) . ?
C322 C323 1.404(7) . ?
C323 C324 1.363(7) . ?
C1SA Cl1D 1.6427 . ?
C1SA Cl1C 1.6596 . ?
C1SA Cl2C 1.6624 . ?
C1SA Cl3C 1.704 . ?
C1SA Cl3D 1.7223 . ?
C1SA Cl2D 1.7395 . ?
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
N2 P2 N1 P1 -1.4(4) . . . . ?
C224 P2 N1 P1 -132.3(3) . . . . ?
C214 P2 N1 P1 128.6(3) . . . . ?
N3 P1 N1 P2 9.0(4) . . . . ?
C124 P1 N1 P2 -121.5(3) . . . . ?
C114 P1 N1 P2 141.4(3) . . . . ?
N1 P2 N2 P3 7.2(4) . . . . ?
C224 P2 N2 P3 139.2(3) . . . . ?
C214 P2 N2 P3 -122.9(3) . . . . ?
N3 P3 N2 P2 -20.1(4) . . . . ?
C314 P3 N2 P2 -151.4(3) . . . . ?
C324 P3 N2 P2 111.0(3) . . . . ?
N1 P1 N3 P3 -22.9(4) . . . . ?
C124 P1 N3 P3 106.4(3) . . . . ?
C114 P1 N3 P3 -153.2(3) . . . . ?
N2 P3 N3 P1 28.2(4) . . . . ?
C314 P3 N3 P1 158.8(3) . . . . ?
C324 P3 N3 P1 -101.6(3) . . . . ?
C114 S11 C111 C112 -1.0(5) . . . . ?
S11 C111 C112 C113 0.4(8) . . . . ?
C111 C112 C113 C114 0.6(8) . . . . ?
C111 C112 C113 C123 -173.5(6) . . . . ?
C112 C113 C114 S11 -1.4(6) . . . . ?
C123 C113 C114 S11 174.2(4) . . . . ?
C112 C113 C114 P1 -170.4(4) . . . . ?
C123 C113 C114 P1 5.2(6) . . . . ?
C111 S11 C114 C113 1.3(4) . . . . ?
C111 S11 C114 P1 166.9(4) . . . . ?
N3 P1 C114 C113 -119.8(4) . . . . ?
N1 P1 C114 C113 107.0(4) . . . . ?
C124 P1 C114 C113 -4.7(4) . . . . ?
N3 P1 C114 S11 74.8(5) . . . . ?
N1 P1 C114 S11 -58.4(5) . . . . ?
C124 P1 C114 S11 -170.1(4) . . . . ?
C124 S12 C121 C122 -0.3(6) . . . . ?
S12 C121 C122 C123 0.2(8) . . . . ?
C121 C122 C123 C124 0.1(8) . . . . ?
C121 C122 C123 C113 175.3(6) . . . . ?
C114 C113 C123 C124 -2.9(7) . . . . ?
C112 C113 C123 C124 171.3(6) . . . . ?
C114 C113 C123 C122 -178.1(6) . . . . ?
C112 C113 C123 C122 -3.9(11) . . . . ?
C122 C123 C124 S12 -0.3(6) . . . . ?
C113 C123 C124 S12 -176.5(4) . . . . ?
C122 C123 C124 P1 175.5(4) . . . . ?
C113 C123 C124 P1 -0.7(6) . . . . ?
C121 S12 C124 C123 0.3(5) . . . . ?
C121 S12 C124 P1 -174.1(5) . . . . ?
N3 P1 C124 C123 119.6(4) . . . . ?
N1 P1 C124 C123 -108.3(4) . . . . ?
C114 P1 C124 C123 3.0(4) . . . . ?
N3 P1 C124 S12 -65.9(5) . . . . ?
N1 P1 C124 S12 66.1(5) . . . . ?
C114 P1 C124 S12 177.5(4) . . . . ?
C214 S21 C211 C212 -0.5(6) . . . . ?
S21 C211 C212 C213 0.6(7) . . . . ?
C211 C212 C213 C214 -0.4(8) . . . . ?
C211 C212 C213 C223 -179.6(6) . . . . ?
C212 C213 C214 S21 0.1(6) . . . . ?
C223 C213 C214 S21 179.4(4) . . . . ?
C212 C213 C214 P2 179.6(4) . . . . ?
C223 C213 C214 P2 -1.1(6) . . . . ?
C211 S21 C214 C213 0.2(5) . . . . ?
C211 S21 C214 P2 -179.1(5) . . . . ?
N2 P2 C214 C213 -110.9(4) . . . . ?
N1 P2 C214 C213 116.6(4) . . . . ?
C224 P2 C214 C213 1.6(4) . . . . ?
N2 P2 C214 S21 68.5(5) . . . . ?
N1 P2 C214 S21 -64.0(5) . . . . ?
C224 P2 C214 S21 -179.0(5) . . . . ?
C224 S22 C221 C222 -0.4(5) . . . . ?
S22 C221 C222 C223 0.8(6) . . . . ?
C221 C222 C223 C224 -0.9(7) . . . . ?
C221 C222 C223 C213 179.9(6) . . . . ?
C214 C213 C223 C224 -0.4(7) . . . . ?
C212 C213 C223 C224 178.8(6) . . . . ?
C214 C213 C223 C222 178.8(6) . . . . ?
C212 C213 C223 C222 -2.0(12) . . . . ?
C222 C223 C224 S22 0.6(6) . . . . ?
C213 C223 C224 S22 180.0(4) . . . . ?
C222 C223 C224 P2 -177.7(4) . . . . ?
C213 C223 C224 P2 1.6(6) . . . . ?
C221 S22 C224 C223 -0.1(4) . . . . ?
C221 S22 C224 P2 177.7(4) . . . . ?
N2 P2 C224 C223 111.1(4) . . . . ?
N1 P2 C224 C223 -115.3(4) . . . . ?
C214 P2 C224 C223 -1.8(4) . . . . ?
N2 P2 C224 S22 -66.7(5) . . . . ?
N1 P2 C224 S22 66.9(5) . . . . ?
C214 P2 C224 S22 -179.6(5) . . . . ?
C314 S31 C311 C312 0.1(5) . . . . ?
S31 C311 C312 C313 -0.3(7) . . . . ?
C311 C312 C313 C314 0.4(7) . . . . ?
C311 C312 C313 C323 -179.8(6) . . . . ?
C312 C313 C314 S31 -0.3(6) . . . . ?
C323 C313 C314 S31 179.8(4) . . . . ?
C312 C313 C314 P3 177.7(4) . . . . ?
C323 C313 C314 P3 -2.2(6) . . . . ?
C311 S31 C314 C313 0.1(4) . . . . ?
C311 S31 C314 P3 -177.2(5) . . . . ?
N3 P3 C314 C313 117.9(4) . . . . ?
N2 P3 C314 C313 -109.6(4) . . . . ?
C324 P3 C314 C313 2.4(4) . . . . ?
N3 P3 C314 S31 -64.8(5) . . . . ?
N2 P3 C314 S31 67.7(5) . . . . ?
C324 P3 C314 S31 179.8(4) . . . . ?
C324 S32 C321 C322 -1.3(5) . . . . ?
S32 C321 C322 C323 0.5(7) . . . . ?
C321 C322 C323 C324 0.8(7) . . . . ?
C321 C322 C323 C313 179.6(6) . . . . ?
C314 C313 C323 C324 0.5(7) . . . . ?
C312 C313 C323 C324 -179.4(6) . . . . ?
C314 C313 C323 C322 -178.3(6) . . . . ?
C312 C313 C323 C322 1.8(11) . . . . ?
C322 C323 C324 S32 -1.7(6) . . . . ?
C313 C323 C324 S32 179.2(4) . . . . ?
C322 C323 C324 P3 -179.5(4) . . . . ?
C313 C323 C324 P3 1.4(6) . . . . ?
C321 S32 C324 C323 1.7(4) . . . . ?
C321 S32 C324 P3 178.8(4) . . . . ?
N3 P3 C324 C323 -117.1(4) . . . . ?
N2 P3 C324 C323 110.7(4) . . . . ?
C314 P3 C324 C323 -2.2(4) . . . . ?
N3 P3 C324 S32 65.9(5) . . . . ?
N2 P3 C324 S32 -66.3(5) . . . . ?
C314 P3 C324 S32 -179.2(4) . . . . ?
