#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/41/2014138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014138
loop_
_publ_author_name
'Bortoluzzi, Adailton J.'
'Andrade, Evilazio S.'
'Nunes, Ricardo J.'
_publ_section_title
;4-(3,4-Dichlorophenyl)-9-(4-methylphenylsulfonyl)-4,9-diazatetracyclo[5.3.1.0^2,6^.0^8,10^]undecane-3,5-dione
 and
 4-(4-chlorophenyl)-9-(4-methylphenylsulfonyl)-4,9-diazatetracyclo[5.3.1.0^2,6^.0^8,10^]undecane-3,5-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o614
_journal_page_last               o616
_journal_paper_doi               10.1107/S0108270104015550
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H19 Cl N2 O4 S'
_chemical_formula_moiety         'C22 H19 Cl N2 O4 S'
_chemical_formula_sum            'C22 H19 Cl N2 O4 S'
_chemical_formula_weight         442.90
_chemical_name_systematic
;
4-(4-chlorophenyl)-9-(4-methylphenylsulfonyl)-4,9-
diazatetracyclo[5.3.1.0^2,6^.0^8,10^]undecane-3,5-dione
;
_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           SHELXL97
_cell_angle_alpha                105.06(2)
_cell_angle_beta                 109.89(2)
_cell_angle_gamma                100.97(3)
_cell_formula_units_Z            2
_cell_length_a                   8.975(2)
_cell_length_b                   10.167(5)
_cell_length_c                   12.8760(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.62
_cell_measurement_theta_min      8.63
_cell_volume                     1015.4(6)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrgia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3941
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0355
_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)+(0.0472P)²+0.3187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3118
_reflns_number_total             3764
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1757.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014138
_cod_database_fobs_code          2014138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.16108(5) 0.38633(5) 0.17523(4) 0.04477(15) Uani d . 1 . . S
O1 0.01990(17) 0.43054(17) 0.12292(14) 0.0661(4) Uani d . 1 . . O
O2 0.15124(18) 0.30080(15) 0.24661(13) 0.0586(4) Uani d . 1 . . O
Cl1 0.98717(8) 0.34187(7) 0.62471(5) 0.0712(2) Uani d . 1 . . Cl
N1 0.21359(16) 0.29367(14) 0.07313(12) 0.0371(3) Uani d . 1 . . N
C2 0.0660(2) 0.18945(19) -0.03435(16) 0.0437(4) Uani d . 1 . . C
H2 -0.0467 0.1793 -0.0381 0.052 Uiso calc R 1 . . H
C3 0.1022(2) 0.06611(19) -0.10833(15) 0.0455(4) Uani d . 1 . . C
H3 0.0188 -0.0275 -0.1373 0.055 Uiso calc R 1 . . H
C4 0.2847(2) 0.06683(18) -0.05316(16) 0.0432(4) Uani d . 1 . . C
H4 0.2983 -0.0147 -0.1054 0.052 Uiso calc R 1 . . H
C5 0.3653(2) 0.07127(18) 0.07114(16) 0.0407(4) Uani d . 1 . . C
O3 0.32640(17) -0.01745(15) 0.11178(13) 0.0603(4) Uani d . 1 . . O
N6 0.50576(16) 0.19196(15) 0.13243(13) 0.0370(3) Uani d . 1 . . N
C7 0.5095(2) 0.28596(19) 0.06819(16) 0.0402(4) Uani d . 1 . . C
O4 0.60324(17) 0.40581(15) 0.11014(13) 0.0587(4) Uani d . 1 . . O
C8 0.3848(2) 0.20514(19) -0.05676(16) 0.0440(4) Uani d . 1 . . C
H8 0.4443 0.1802 -0.1065 0.053 Uiso calc R 1 . . H
C9 0.2503(2) 0.2675(2) -0.11784(16) 0.0478(4) Uani d . 1 . . C
H9 0.2858 0.3337 -0.1544 0.057 Uiso calc R 1 . . H
C10 0.1617(2) 0.32069(19) -0.04102(16) 0.0435(4) Uani d . 1 . . C
H10 0.1129 0.3977 -0.0496 0.052 Uiso calc R 1 . . H
C11 0.1128(3) 0.1258(2) -0.20567(17) 0.0587(5) Uani d . 1 . . C
H11A 0.0098 0.1407 -0.2498 0.070 Uiso calc R 1 . . H
H11B 0.1490 0.0676 -0.2590 0.070 Uiso calc R 1 . . H
C12 0.6191(2) 0.22750(17) 0.25190(15) 0.0361(4) Uani d . 1 . . C
C13 0.5638(2) 0.2101(2) 0.33675(17) 0.0450(4) Uani d . 1 . . C
H13 0.4504 0.1750 0.3167 0.054 Uiso calc R 1 . . H
C14 0.6771(2) 0.2448(2) 0.45135(18) 0.0503(5) Uani d . 1 . . C
H14 0.6404 0.2329 0.5087 0.060 Uiso calc R 1 . . H
C15 0.8452(2) 0.2972(2) 0.48032(16) 0.0464(4) Uani d . 1 . . C
C16 0.9009(2) 0.3152(2) 0.39598(17) 0.0473(4) Uani d . 1 . . C
H16 1.0143 0.3506 0.4162 0.057 Uiso calc R 1 . . H
C17 0.7882(2) 0.28082(19) 0.28178(16) 0.0423(4) Uani d . 1 . . C
H17 0.8253 0.2932 0.2247 0.051 Uiso calc R 1 . . H
C21 0.3377(2) 0.53810(19) 0.25751(16) 0.0418(4) Uani d . 1 . . C
C22 0.4666(2) 0.5314(2) 0.35034(19) 0.0529(5) Uani d . 1 . . C
H22 0.4620 0.4467 0.3658 0.063 Uiso calc R 1 . . H
C23 0.6023(2) 0.6515(2) 0.4200(2) 0.0600(6) Uani d . 1 . . C
H23 0.6892 0.6470 0.4825 0.072 Uiso calc R 1 . . H
C24 0.6118(3) 0.7784(2) 0.3987(2) 0.0565(5) Uani d . 1 . . C
C25 0.4814(3) 0.7825(2) 0.3044(2) 0.0583(5) Uani d . 1 . . C
H25 0.4867 0.8671 0.2886 0.070 Uiso calc R 1 . . H
C26 0.3438(3) 0.6635(2) 0.23312(18) 0.0513(5) Uani d . 1 . . C
H26 0.2571 0.6676 0.1702 0.062 Uiso calc R 1 . . H
C27 0.7591(3) 0.9093(3) 0.4793(3) 0.0876(8) Uani d . 1 . . C
H27A 0.7473 0.9500 0.5511 0.131 Uiso calc R 1 . . H
H27B 0.7643 0.9784 0.4410 0.131 Uiso calc R 1 . . H
H27C 0.8595 0.8828 0.4971 0.131 Uiso calc R 1 . . H
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'
O O 0.0106 0.0060 '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_publ_flag
O2 S1 O1 118.64(10) y
O2 S1 N1 105.22(8) y
O1 S1 N1 111.40(9) y
O2 S1 C21 108.83(9) y
O1 S1 C21 109.13(10) y
N1 S1 C21 102.35(8) y
C10 N1 C2 59.29(11) y
C10 N1 S1 116.28(11) y
C2 N1 S1 113.05(11) y
C10 C2 N1 60.32(11) y
C10 C2 C3 105.39(16) ?
N1 C2 C3 115.28(14) ?
C10 C2 H2 120.1 ?
N1 C2 H2 120.1 ?
C3 C2 H2 120.1 ?
C2 C3 C4 112.99(14) ?
C2 C3 C11 98.77(15) ?
C4 C3 C11 98.48(16) ?
C2 C3 H3 114.8 ?
C4 C3 H3 114.8 ?
C11 C3 H3 114.8 ?
C5 C4 C8 105.68(14) ?
C5 C4 C3 122.04(15) ?
C8 C4 C3 103.57(14) ?
C5 C4 H4 108.3 ?
C8 C4 H4 108.3 ?
C3 C4 H4 108.3 ?
O3 C5 N6 124.24(17) ?
O3 C5 C4 127.44(16) ?
N6 C5 C4 108.11(15) ?
C5 N6 C7 111.87(14) y
C5 N6 C12 124.13(14) y
C7 N6 C12 123.41(14) y
O4 C7 N6 123.58(17) ?
O4 C7 C8 128.80(17) ?
N6 C7 C8 107.56(14) ?
C7 C8 C4 104.91(15) ?
C7 C8 C9 120.57(15) ?
C4 C8 C9 104.02(14) ?
C7 C8 H8 108.9 ?
C4 C8 H8 108.9 ?
C9 C8 H8 108.9 ?
C10 C9 C8 112.10(14) ?
C10 C9 C11 98.98(16) ?
C8 C9 C11 99.14(15) ?
C10 C9 H9 114.8 ?
C8 C9 H9 114.8 ?
C11 C9 H9 114.8 ?
C2 C10 N1 60.39(11) y
C2 C10 C9 104.75(15) ?
N1 C10 C9 114.59(14) ?
C2 C10 H10 120.5 ?
N1 C10 H10 120.5 ?
C9 C10 H10 120.5 ?
C3 C11 C9 94.45(14) ?
C3 C11 H11A 112.8 ?
C9 C11 H11A 112.8 ?
C3 C11 H11B 112.8 ?
C9 C11 H11B 112.8 ?
H11A C11 H11B 110.3 ?
C13 C12 C17 120.11(16) ?
C13 C12 N6 121.51(15) ?
C17 C12 N6 118.38(15) ?
C14 C13 C12 119.93(17) ?
C14 C13 H13 120.0 ?
C12 C13 H13 120.0 ?
C15 C14 C13 119.63(18) ?
C15 C14 H14 120.2 ?
C13 C14 H14 120.2 ?
C16 C15 C14 120.63(17) ?
C16 C15 Cl1 119.87(15) ?
C14 C15 Cl1 119.50(15) ?
C17 C16 C15 119.84(17) ?
C17 C16 H16 120.1 ?
C15 C16 H16 120.1 ?
C16 C17 C12 119.85(17) ?
C16 C17 H17 120.1 ?
C12 C17 H17 120.1 ?
C22 C21 C26 120.82(18) ?
C22 C21 S1 118.41(15) ?
C26 C21 S1 120.71(15) ?
C23 C22 C21 119.37(19) ?
C23 C22 H22 120.3 ?
C21 C22 H22 120.3 ?
C22 C23 C24 121.3(2) ?
C22 C23 H23 119.3 ?
C24 C23 H23 119.3 ?
C23 C24 C25 118.37(19) ?
C23 C24 C27 120.0(2) ?
C25 C24 C27 121.6(2) ?
C26 C25 C24 121.5(2) ?
C26 C25 H25 119.3 ?
C24 C25 H25 119.3 ?
C25 C26 C21 118.6(2) ?
C25 C26 H26 120.7 ?
C21 C26 H26 120.7 ?
C24 C27 H27A 109.5 ?
C24 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C24 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.4318(15) y
S1 O1 . 1.4334(15) y
S1 N1 . 1.6688(15) y
S1 C21 . 1.759(2) y
Cl1 C15 . 1.737(2) ?
N1 C10 . 1.498(2) y
N1 C2 . 1.500(2) y
C2 C10 . 1.483(3) y
C2 C3 . 1.526(3) y
C2 H2 . 0.98 ?
C3 C4 . 1.546(3) no
C3 C11 . 1.550(3) no
C3 H3 . 0.98 ?
C4 C5 . 1.500(3) no
C4 C8 . 1.539(3) y
C4 H4 . 0.98 ?
C5 O3 . 1.208(2) ?
C5 N6 . 1.396(2) ?
N6 C7 . 1.420(2) ?
N6 C12 . 1.428(2) ?
C7 O4 . 1.201(2) ?
C7 C8 . 1.501(3) no
C8 C9 . 1.543(3) no
C8 H8 . 0.98 ?
C9 C10 . 1.525(3) no
C9 C11 . 1.551(3) no
C9 H9 . 0.98 ?
C10 H10 . 0.98 ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C13 . 1.381(2) ?
C12 C17 . 1.388(2) ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.93 ?
C15 C16 . 1.378(3) ?
C16 C17 . 1.376(3) ?
C16 H16 . 0.93 ?
C17 H17 . 0.93 ?
C21 C22 . 1.379(3) ?
C21 C26 . 1.386(3) ?
C22 C23 . 1.379(3) ?
C22 H22 . 0.93 ?
C23 C24 . 1.380(3) ?
C23 H23 . 0.93 ?
C24 C25 . 1.387(3) ?
C24 C27 . 1.508(3) ?
C25 C26 . 1.384(3) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O3 2 0.98 2.43 3.289(2) 146 no
C9 H9 O4 2_665 0.98 2.48 3.294(3) 140 no
C10 H10 O1 2_565 0.98 2.50 3.457(3) 166 no
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_publ_flag
O2 S1 N1 C10 153.97(12) ?
O1 S1 N1 C10 24.16(14) ?
C21 S1 N1 C10 -92.33(13) ?
O2 S1 N1 C2 88.10(13) ?
O1 S1 N1 C2 -41.70(14) ?
C21 S1 N1 C2 -158.19(12) ?
S1 N1 C2 C10 107.87(13) ?
C10 N1 C2 C3 93.93(18) ?
S1 N1 C2 C3 -158.20(13) ?
C10 C2 C3 C4 67.77(18) ?
N1 C2 C3 C4 3.7(2) y
C10 C2 C3 C11 -35.39(17) ?
N1 C2 C3 C11 -99.41(17) y
C2 C3 C4 C5 53.6(2) y
C11 C3 C4 C5 156.92(16) y
C2 C3 C4 C8 -65.05(19) ?
C11 C3 C4 C8 38.29(17) ?
C8 C4 C5 O3 -179.35(18) ?
C3 C4 C5 O3 63.0(3) ?
C8 C4 C5 N6 -4.42(18) ?
C3 C4 C5 N6 -122.02(17) ?
O3 C5 N6 C7 -172.88(17) ?
C4 C5 N6 C7 11.99(19) ?
O3 C5 N6 C12 -1.5(3) ?
C4 C5 N6 C12 -176.63(14) ?
C5 N6 C7 O4 168.04(17) ?
C12 N6 C7 O4 -3.4(3) ?
C5 N6 C7 C8 -14.64(19) ?
C12 N6 C7 C8 173.90(14) ?
O4 C7 C8 C4 -171.94(19) ?
N6 C7 C8 C4 10.93(18) ?
O4 C7 C8 C9 -55.3(3) ?
N6 C7 C8 C9 127.57(16) ?
C5 C4 C8 C7 -4.00(18) ?
C3 C4 C8 C7 125.40(15) ?
C5 C4 C8 C9 -131.51(15) ?
C3 C4 C8 C9 -2.12(17) ?
C7 C8 C9 C10 -48.3(2) y
C4 C8 C9 C10 68.79(18) ?
C7 C8 C9 C11 -151.95(16) y
C4 C8 C9 C11 -34.85(18) ?
C3 C2 C10 N1 -110.67(14) ?
N1 C2 C10 C9 110.20(15) ?
C3 C2 C10 C9 -0.47(17) ?
S1 N1 C10 C2 -102.40(13) ?
C2 N1 C10 C9 -93.56(17) ?
S1 N1 C10 C9 164.05(12) ?
C8 C9 C10 C2 -67.60(18) ?
C11 C9 C10 C2 36.14(17) ?
C8 C9 C10 N1 -3.8(2) y
C11 C9 C10 N1 99.95(16) y
C2 C3 C11 C9 55.94(17) ?
C4 C3 C11 C9 -59.06(17) ?
C10 C9 C11 C3 -56.47(17) ?
C8 C9 C11 C3 57.81(17) ?
C5 N6 C12 C13 -40.5(2) ?
C7 N6 C12 C13 129.92(18) ?
C5 N6 C12 C17 139.57(17) ?
C7 N6 C12 C17 -50.0(2) ?
C17 C12 C13 C14 -0.5(3) ?
N6 C12 C13 C14 179.61(16) ?
C12 C13 C14 C15 0.2(3) ?
C13 C14 C15 C16 0.0(3) ?
C13 C14 C15 Cl1 179.58(14) ?
C14 C15 C16 C17 0.1(3) ?
Cl1 C15 C16 C17 -179.54(14) ?
C15 C16 C17 C12 -0.3(3) ?
C13 C12 C17 C16 0.5(3) ?
N6 C12 C17 C16 -179.57(15) ?
O2 S1 C21 C22 23.34(18) ?
O1 S1 C21 C22 154.21(16) ?
N1 S1 C21 C22 -87.67(16) ?
O2 S1 C21 C26 -153.60(15) ?
O1 S1 C21 C26 -22.74(18) ?
N1 S1 C21 C26 95.38(16) ?
C26 C21 C22 C23 0.4(3) ?
S1 C21 C22 C23 -176.50(16) ?
C21 C22 C23 C24 0.0(3) ?
C22 C23 C24 C25 -0.5(3) ?
C22 C23 C24 C27 177.8(2) ?
C23 C24 C25 C26 0.6(3) ?
C27 C24 C25 C26 -177.7(2) ?
C24 C25 C26 C21 -0.1(3) ?
C22 C21 C26 C25 -0.4(3) ?
S1 C21 C26 C25 176.45(15) ?
N1 C2 C3 C11 -99.41(17) ?
N1 C2 C3 C4 3.7(2) ?
C5 C4 C3 C11 156.92(16) ?
C5 C4 C3 C2 53.6(2) ?
N1 C10 C9 C8 -3.8(2) ?
N1 C10 C9 C11 99.95(16) ?
C7 C8 C9 C10 -48.3(2) ?
C7 C8 C9 C11 -151.95(16) ?
