#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204010.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_7204010
loop_
_publ_author_name
'Borowicz, Paweł'
'Herbich, Jerzy'
'Kapturkiewicz, Andrzej'
'Anulewicz-Ostrowska, Romana'
'Nowacki, Jacek'
'Grampp, Günter'
_publ_section_title
;
 Nature of the lowest triplet states of 4'-substituted
 N-phenylphenothiazine derivatives
;
_journal_issue                   19
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4275
_journal_paper_doi               10.1039/b005058j
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C19 H12 N2 S'
_chemical_formula_weight         300.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                91.22(3)
_cell_angle_beta                 108.34(3)
_cell_angle_gamma                111.03(3)
_cell_formula_units_Z            4
_cell_length_a                   10.437(2)
_cell_length_b                   12.707(3)
_cell_length_c                   12.841(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1491.4(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5723
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.214
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.204
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+0.6544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1828
_refine_ls_wR_factor_obs         0.1225
_reflns_number_observed          2219
_reflns_number_total             5409
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005058j.txt
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.6544P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.6544P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1491.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204010
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S11 S 0.24686(13) 0.82155(10) 0.47471(10) 0.0563(4) Uani 1 d . .
N11 N 0.3804(4) 0.7230(3) 0.6675(3) 0.0467(9) Uani 1 d . .
N21 N 0.0848(4) 0.1491(3) 0.6418(4) 0.0708(13) Uani 1 d . .
C11 C 0.4250(4) 0.8219(3) 0.5154(4) 0.0454(12) Uani 1 d . .
C21 C 0.5138(6) 0.8695(4) 0.4536(5) 0.0618(14) Uani 1 d . .
H21 H 0.4809(6) 0.9030(4) 0.3925(5) 0.062(17) Uiso 1 calc R .
C31 C 0.6510(6) 0.8665(4) 0.4842(6) 0.074(2) Uani 1 d . .
H31 H 0.7086(6) 0.8942(4) 0.4407(6) 0.081(18) Uiso 1 calc R .
C41 C 0.7041(6) 0.8232(4) 0.5779(6) 0.071(2) Uani 1 d . .
H41 H 0.7983(6) 0.8240(4) 0.5986(6) 0.078(16) Uiso 1 calc R .
C51 C 0.6175(5) 0.7782(4) 0.6416(5) 0.0592(14) Uani 1 d . .
H51 H 0.6540(5) 0.7507(4) 0.7062(5) 0.090(21) Uiso 1 calc R .
C61 C 0.4765(5) 0.7749(3) 0.6077(4) 0.0483(12) Uani 1 d . .
C71 C 0.3051(4) 0.7905(3) 0.6910(4) 0.0438(12) Uani 1 d . .
C81 C 0.3026(5) 0.8067(3) 0.7972(4) 0.0501(12) Uani 1 d . .
H81 H 0.3531(5) 0.7773(3) 0.8542(4) 0.047(12) Uiso 1 calc R .
C91 C 0.2239(5) 0.8674(4) 0.8172(5) 0.0581(13) Uani 1 d . .
H91 H 0.2189(5) 0.8768(4) 0.8877(5) 0.088(19) Uiso 1 calc R .
C101 C 0.1539(5) 0.9134(3) 0.7344(5) 0.0533(13) Uani 1 d . .
H101 H 0.1025(5) 0.9549(3) 0.7492(5) 0.073(15) Uiso 1 calc R .
C111 C 0.1582(5) 0.8993(3) 0.6290(4) 0.0494(12) Uani 1 d . .
H111 H 0.1100(5) 0.9311(3) 0.5729(4) 0.053(13) Uiso 1 calc R .
C121 C 0.2346(4) 0.8377(3) 0.6076(4) 0.0433(11) Uani 1 d . .
C131 C 0.3152(4) 0.6030(3) 0.6571(3) 0.0409(11) Uani 1 d . .
C141 C 0.3878(5) 0.5353(3) 0.6382(4) 0.0519(12) Uani 1 d . .
H141 H 0.4775(5) 0.5692(3) 0.6284(4) 0.063(14) Uiso 1 calc R .
C151 C 0.3278(5) 0.4190(3) 0.6339(4) 0.0538(13) Uani 1 d . .
H151 H 0.3780(5) 0.3750(3) 0.6223(4) 0.038(10) Uiso 1 calc R .
C161 C 0.1930(4) 0.3665(3) 0.6467(4) 0.0479(12) Uani 1 d . .
C171 C 0.1202(5) 0.4341(3) 0.6630(4) 0.0569(13) Uani 1 d . .
H161 H 0.0289(5) 0.3999(3) 0.6703(4) 0.062(14) Uiso 1 calc R .
C181 C 0.1796(4) 0.5499(3) 0.6687(4) 0.0537(13) Uani 1 d . .
H181 H 0.1289(4) 0.5935(3) 0.6805(4) 0.027(9) Uiso 1 calc R .
C191 C 0.1325(5) 0.2453(4) 0.6447(4) 0.0533(12) Uani 1 d . .
S12 S 0.20195(14) 0.50934(10) 0.97045(11) 0.0635(4) Uani 1 d . .
N12 N 0.3578(4) 0.6954(3) 1.1626(3) 0.0484(10) Uani 1 d . .
N22 N 0.0774(5) 1.1048(3) 1.1204(4) 0.0748(13) Uani 1 d . .
C12 C 0.3836(5) 0.6086(4) 1.0042(4) 0.0532(12) Uani 1 d . .
C22 C 0.4638(6) 0.6035(5) 0.9386(4) 0.0664(15) Uani 1 d . .
H22 H 0.4241(6) 0.5459(5) 0.8781(4) 0.079(17) Uiso 1 calc R .
C32 C 0.6033(7) 0.6842(5) 0.9631(6) 0.077(2) Uani 1 d . .
H32 H 0.6558(7) 0.6835(5) 0.9166(6) 0.101(20) Uiso 1 calc R .
C42 C 0.6653(6) 0.7656(5) 1.0554(6) 0.078(2) Uani 1 d . .
H42 H 0.7601(6) 0.8190(5) 1.0717(6) 0.053(12) Uiso 1 calc R .
C52 C 0.5877(5) 0.7691(4) 1.1248(5) 0.0621(14) Uani 1 d . .
H52 H 0.6313(5) 0.8220(4) 1.1893(5) 0.064(14) Uiso 1 calc R .
C62 C 0.4446(4) 0.6925(3) 1.0962(4) 0.0448(11) Uani 1 d . .
C72 C 0.2805(4) 0.5878(3) 1.1891(4) 0.0441(12) Uani 1 d . .
C82 C 0.2828(5) 0.5755(3) 1.2954(4) 0.0539(13) Uani 1 d . .
H82 H 0.3380(5) 0.6376(3) 1.3518(4) 0.053(12) Uiso 1 calc R .
C92 C 0.2037(5) 0.4715(4) 1.3198(5) 0.0624(14) Uani 1 d . .
H92 H 0.2036(5) 0.4643(4) 1.3917(5) 0.056(15) Uiso 1 calc R .
C102 C 0.1257(5) 0.3795(4) 1.2373(5) 0.065(2) Uani 1 d . .
H102 H 0.0731(5) 0.3096(4) 1.2536(5) 0.063(14) Uiso 1 calc R .
C112 C 0.1243(5) 0.3893(4) 1.1304(5) 0.0592(15) Uani 1 d . .
H112 H 0.0726(5) 0.3260(4) 1.0752(5) 0.076(15) Uiso 1 calc R .
C122 C 0.2001(4) 0.4937(3) 1.1055(4) 0.0463(12) Uani 1 d . .
C132 C 0.3014(4) 0.7816(3) 1.1563(3) 0.0424(11) Uani 1 d . .
C142 C 0.3731(5) 0.8886(3) 1.1319(4) 0.0566(13) Uani 1 d . .
H142 H 0.4607(5) 0.9040(3) 1.1194(4) 0.045(11) Uiso 1 calc R .
C152 C 0.3166(5) 0.9715(4) 1.1259(4) 0.0561(13) Uani 1 d . .
H152 H 0.3671(5) 1.0425(4) 1.1102(4) 0.084(17) Uiso 1 calc R .
C162 C 0.1866(5) 0.9514(3) 1.1426(4) 0.0479(12) Uani 1 d . .
C172 C 0.1155(5) 0.8457(4) 1.1687(4) 0.0595(13) Uani 1 d . .
H172 H 0.0290(5) 0.8313(4) 1.1826(4) 0.080(16) Uiso 1 calc R .
C182 C 0.1709(5) 0.7621(4) 1.1743(4) 0.0521(12) Uani 1 d . .
H182 H 0.1203(5) 0.6914(4) 1.1904(4) 0.041(11) Uiso 1 calc R .
C192 C 0.1249(5) 1.0369(4) 1.1308(4) 0.0564(13) Uani 1 d . .
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'
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
C121 S11 C11 98.5(2) . . ?
C131 N11 C71 119.2(3) . . ?
C131 N11 C61 120.2(3) . . ?
C71 N11 C61 114.4(3) . . ?
C61 C11 C21 119.9(5) . . ?
C61 C11 S11 120.6(4) . . ?
C21 C11 S11 119.5(4) . . ?
C31 C21 C11 119.1(6) . . ?
C41 C31 C21 121.0(6) . . ?
C31 C41 C51 120.1(6) . . ?
C61 C51 C41 119.1(6) . . ?
C51 C61 C11 120.6(5) . . ?
C51 C61 N11 120.9(5) . . ?
C11 C61 N11 118.5(4) . . ?
C121 C71 C81 120.3(4) . . ?
C121 C71 N11 119.9(4) . . ?
C81 C71 N11 119.8(4) . . ?
C91 C81 C71 119.1(5) . . ?
C101 C91 C81 120.3(5) . . ?
C91 C101 C111 120.9(4) . . ?
C101 C111 C121 119.3(4) . . ?
C71 C121 C111 120.0(4) . . ?
C71 C121 S11 119.4(3) . . ?
C111 C121 S11 120.6(4) . . ?
C181 C131 C141 118.5(4) . . ?
C181 C131 N11 120.9(3) . . ?
C141 C131 N11 120.6(4) . . ?
C151 C141 C131 120.6(4) . . ?
C141 C151 C161 120.6(4) . . ?
C171 C161 C151 118.4(4) . . ?
C171 C161 C191 121.2(4) . . ?
C151 C161 C191 120.4(4) . . ?
C181 C171 C161 121.4(4) . . ?
C171 C181 C131 120.4(4) . . ?
N21 C191 C161 179.1(5) . . ?
C122 S12 C12 98.7(2) . . ?
C132 N12 C72 119.4(3) . . ?
C132 N12 C62 119.1(4) . . ?
C72 N12 C62 115.2(3) . . ?
C22 C12 C62 120.2(5) . . ?
C22 C12 S12 120.1(4) . . ?
C62 C12 S12 119.8(4) . . ?
C12 C22 C32 119.6(5) . . ?
C42 C32 C22 120.5(6) . . ?
C32 C42 C52 120.5(5) . . ?
C62 C52 C42 118.8(5) . . ?
C52 C62 C12 120.2(4) . . ?
C52 C62 N12 121.0(4) . . ?
C12 C62 N12 118.7(4) . . ?
C82 C72 C122 119.3(4) . . ?
C82 C72 N12 121.1(4) . . ?
C122 C72 N12 119.6(4) . . ?
C72 C82 C92 120.7(4) . . ?
C102 C92 C82 119.6(6) . . ?
C92 C102 C112 120.7(5) . . ?
C102 C112 C122 119.8(4) . . ?
C112 C122 C72 119.9(5) . . ?
C112 C122 S12 121.1(4) . . ?
C72 C122 S12 119.0(4) . . ?
C182 C132 C142 117.6(4) . . ?
C182 C132 N12 120.6(4) . . ?
C142 C132 N12 121.8(4) . . ?
C152 C142 C132 121.1(4) . . ?
C142 C152 C162 121.1(4) . . ?
C152 C162 C172 118.2(4) . . ?
C152 C162 C192 120.7(4) . . ?
C172 C162 C192 121.1(4) . . ?
C182 C172 C162 121.0(4) . . ?
C172 C182 C132 120.9(4) . . ?
N22 C192 C162 178.9(6) . . ?
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 C121 1.764(5) . ?
S11 C11 1.764(4) . ?
N11 C131 1.412(5) . ?
N11 C71 1.437(5) . ?
N11 C61 1.437(5) . ?
N21 C191 1.136(5) . ?
C11 C61 1.382(6) . ?
C11 C21 1.392(6) . ?
C21 C31 1.375(7) . ?
C31 C41 1.373(8) . ?
C41 C51 1.388(7) . ?
C51 C61 1.381(6) . ?
C71 C121 1.377(6) . ?
C71 C81 1.385(6) . ?
C81 C91 1.384(6) . ?
C91 C101 1.360(6) . ?
C101 C111 1.378(6) . ?
C111 C121 1.380(5) . ?
C131 C181 1.390(6) . ?
C131 C141 1.396(5) . ?
C141 C151 1.375(6) . ?
C151 C161 1.388(6) . ?
C161 C171 1.385(5) . ?
C161 C191 1.436(6) . ?
C171 C181 1.367(6) . ?
S12 C122 1.755(5) . ?
S12 C12 1.765(5) . ?
N12 C132 1.411(5) . ?
N12 C72 1.428(5) . ?
N12 C62 1.434(5) . ?
N22 C192 1.131(5) . ?
C12 C22 1.377(6) . ?
C12 C62 1.387(6) . ?
C22 C32 1.378(8) . ?
C32 C42 1.371(8) . ?
C42 C52 1.390(7) . ?
C52 C62 1.382(6) . ?
C72 C82 1.371(6) . ?
C72 C122 1.395(5) . ?
C82 C92 1.387(6) . ?
C92 C102 1.368(7) . ?
C102 C112 1.377(7) . ?
C112 C122 1.382(6) . ?
C132 C182 1.388(6) . ?
C132 C142 1.393(6) . ?
C142 C152 1.373(6) . ?
C152 C162 1.374(6) . ?
C162 C172 1.388(6) . ?
C162 C192 1.438(6) . ?
C172 C182 1.374(6) . ?
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
C121 S11 C11 C61 33.9(3) . . . . ?
C121 S11 C11 C21 -146.4(3) . . . . ?
C61 C11 C21 C31 1.6(6) . . . . ?
S11 C11 C21 C31 -178.2(3) . . . . ?
C11 C21 C31 C41 -3.7(7) . . . . ?
C21 C31 C41 C51 2.0(7) . . . . ?
C31 C41 C51 C61 1.8(6) . . . . ?
C41 C51 C61 C11 -3.9(6) . . . . ?
C41 C51 C61 N11 176.3(4) . . . . ?
C21 C11 C61 C51 2.2(5) . . . . ?
S11 C11 C61 C51 -178.1(3) . . . . ?
C21 C11 C61 N11 -177.9(3) . . . . ?
S11 C11 C61 N11 1.8(5) . . . . ?
C131 N11 C61 C51 -75.3(5) . . . . ?
C71 N11 C61 C51 132.6(4) . . . . ?
C131 N11 C61 C11 104.8(4) . . . . ?
C71 N11 C61 C11 -47.3(5) . . . . ?
C131 N11 C71 C121 -103.7(5) . . . . ?
C61 N11 C71 C121 48.7(5) . . . . ?
C131 N11 C71 C81 75.7(5) . . . . ?
C61 N11 C71 C81 -131.9(4) . . . . ?
C121 C71 C81 C91 2.4(6) . . . . ?
N11 C71 C81 C91 -177.0(4) . . . . ?
C71 C81 C91 C101 -2.0(7) . . . . ?
C81 C91 C101 C111 0.9(7) . . . . ?
C91 C101 C111 C121 0.0(6) . . . . ?
C81 C71 C121 C111 -1.5(6) . . . . ?
N11 C71 C121 C111 177.8(3) . . . . ?
C81 C71 C121 S11 177.0(3) . . . . ?
N11 C71 C121 S11 -3.7(5) . . . . ?
C101 C111 C121 C71 0.3(6) . . . . ?
C101 C111 C121 S11 -178.1(3) . . . . ?
C11 S11 C121 C71 -32.7(3) . . . . ?
C11 S11 C121 C111 145.7(3) . . . . ?
C71 N11 C131 C181 0.3(6) . . . . ?
C61 N11 C131 C181 -150.5(4) . . . . ?
C71 N11 C131 C141 -177.7(4) . . . . ?
C61 N11 C131 C141 31.5(6) . . . . ?
C181 C131 C141 C151 -1.6(7) . . . . ?
N11 C131 C141 C151 176.6(4) . . . . ?
C131 C141 C151 C161 0.9(7) . . . . ?
C141 C151 C161 C171 0.5(7) . . . . ?
C141 C151 C161 C191 -178.5(4) . . . . ?
C151 C161 C171 C181 -1.2(7) . . . . ?
C191 C161 C171 C181 177.7(4) . . . . ?
C161 C171 C181 C131 0.6(7) . . . . ?
C141 C131 C181 C171 0.8(7) . . . . ?
N11 C131 C181 C171 -177.3(4) . . . . ?
C171 C161 C191 N21 122.6(310) . . . . ?
C151 C161 C191 N21 -58.4(312) . . . . ?
C122 S12 C12 C22 144.6(4) . . . . ?
C122 S12 C12 C62 -36.1(4) . . . . ?
C62 C12 C22 C32 -1.9(7) . . . . ?
S12 C12 C22 C32 177.4(4) . . . . ?
C12 C22 C32 C42 3.5(8) . . . . ?
C22 C32 C42 C52 -1.0(8) . . . . ?
C32 C42 C52 C62 -3.1(8) . . . . ?
C42 C52 C62 C12 4.6(7) . . . . ?
C42 C52 C62 N12 -177.5(4) . . . . ?
C22 C12 C62 C52 -2.1(7) . . . . ?
S12 C12 C62 C52 178.6(3) . . . . ?
C22 C12 C62 N12 179.9(4) . . . . ?
S12 C12 C62 N12 0.6(6) . . . . ?
C132 N12 C62 C52 75.6(5) . . . . ?
C72 N12 C62 C52 -132.1(4) . . . . ?
C132 N12 C62 C12 -106.4(4) . . . . ?
C72 N12 C62 C12 45.9(5) . . . . ?
C132 N12 C72 C82 -74.9(5) . . . . ?
C62 N12 C72 C82 132.9(4) . . . . ?
C132 N12 C72 C122 104.4(4) . . . . ?
C62 N12 C72 C122 -47.8(5) . . . . ?
C122 C72 C82 C92 -1.4(6) . . . . ?
N12 C72 C82 C92 177.9(4) . . . . ?
C72 C82 C92 C102 1.8(7) . . . . ?
C82 C92 C102 C112 -0.4(7) . . . . ?
C92 C102 C112 C122 -1.3(7) . . . . ?
C102 C112 C122 C72 1.6(6) . . . . ?
C102 C112 C122 S12 179.5(3) . . . . ?
C82 C72 C122 C112 -0.3(6) . . . . ?
N12 C72 C122 C112 -179.6(4) . . . . ?
C82 C72 C122 S12 -178.2(3) . . . . ?
N12 C72 C122 S12 2.4(5) . . . . ?
C12 S12 C122 C112 -143.5(4) . . . . ?
C12 S12 C122 C72 34.4(4) . . . . ?
C72 N12 C132 C182 -0.8(6) . . . . ?
C62 N12 C132 C182 150.3(4) . . . . ?
C72 N12 C132 C142 179.3(4) . . . . ?
C62 N12 C132 C142 -29.5(6) . . . . ?
C182 C132 C142 C152 0.0(7) . . . . ?
N12 C132 C142 C152 179.9(4) . . . . ?
C132 C142 C152 C162 -0.7(7) . . . . ?
C142 C152 C162 C172 1.7(7) . . . . ?
C142 C152 C162 C192 -177.0(4) . . . . ?
C152 C162 C172 C182 -2.0(7) . . . . ?
C192 C162 C172 C182 176.6(4) . . . . ?
C162 C172 C182 C132 1.4(7) . . . . ?
C142 C132 C182 C172 -0.4(7) . . . . ?
N12 C132 C182 C172 179.8(4) . . . . ?
C152 C162 C192 N22 26.6(273) . . . . ?
C172 C162 C192 N22 -152.0(269) . . . . ?
