#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/33/4023312.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_4023312
loop_
_publ_author_name
'Adam W. Franz'
'Frank Rominger'
'Thomas J. J. Müller'
_publ_contact_author_address
;
        Institut für Makromolekulare Chemie und Organische Chemie
        Heinrich-Heine-Universität Düsseldorf
        Universitätsstrasse 1
        D-40225 Düsseldorf
        Germany
;
_publ_contact_author_email       ThomasJJ.Mueller@uni-duesseldorf.de
_publ_contact_author_fax         '+49 211 - 8114324'
_publ_contact_author_name        'Müller, Thomas J.J.'
_publ_contact_author_phone       '+49 211 - 8112298'
_publ_section_title
;
 Synthesis and Electronic Properties of Sterically Demanding
 N-Arylphenothiazines and Unexpected Buchwald-Hartwig Aminations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1795
_journal_page_last               1802
_journal_paper_doi               10.1021/jo702389v
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C33 H26 N2 S2'
_chemical_formula_weight         514.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   33.049(5)
_cell_length_b                   33.049(5)
_cell_length_c                   12.458(4)
_cell_measurement_reflns_used    835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.47
_cell_volume                     11784(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25858
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0426
_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)+(0.0460P)²+8.4667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2554
_reflns_number_total             3410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702389v-File001_2.cif
_cod_data_source_block           afr3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4023312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.42248(3) 0.98242(3) 0.61373(7) 0.0324(3) Uani 1 1 d . . .
S31 S 0.67182(3) 1.10866(3) 0.92938(6) 0.0241(2) Uani 1 1 d . . .
N9 N 0.38674(9) 0.90623(9) 0.7800(2) 0.0250(7) Uani 1 1 d . . .
N39 N 0.57505(8) 1.04556(8) 0.83606(19) 0.0193(6) Uani 1 1 d . . .
C1 C 0.35887(11) 0.90926(12) 0.4943(3) 0.0282(8) Uani 1 1 d . . .
C2 C 0.32202(11) 0.86470(11) 0.4797(3) 0.0289(8) Uani 1 1 d . . .
C3 C 0.30666(12) 0.83386(12) 0.5645(3) 0.0292(8) Uani 1 1 d . . .
C4 C 0.32769(10) 0.84602(10) 0.6650(2) 0.0223(7) Uani 1 1 d . . .
C5 C 0.46036(11) 0.93815(10) 0.8754(2) 0.0206(7) Uani 1 1 d . . .
C6 C 0.50604(11) 0.97298(10) 0.8903(3) 0.0207(7) Uani 1 1 d . . .
C7 C 0.52718(10) 1.00933(10) 0.8182(2) 0.0201(7) Uani 1 1 d . . .
C8 C 0.50218(10) 1.01004(10) 0.7303(3) 0.0225(7) Uani 1 1 d . . .
C11 C 0.38007(10) 0.92302(10) 0.5940(2) 0.0248(8) Uani 1 1 d . . .
C12 C 0.36494(10) 0.89158(10) 0.6796(2) 0.0227(7) Uani 1 1 d . . .
C13 C 0.45545(10) 0.97662(10) 0.7178(2) 0.0221(7) Uani 1 1 d . . .
C14 C 0.43409(10) 0.94013(10) 0.7911(2) 0.0212(7) Uani 1 1 d . . .
C21 C 0.30920(10) 0.81113(10) 0.7545(2) 0.0209(7) Uani 1 1 d . . .
C22 C 0.26853(10) 0.80266(10) 0.8092(2) 0.0244(7) Uani 1 1 d . . .
C23 C 0.24908(12) 0.76705(11) 0.8844(3) 0.0296(8) Uani 1 1 d . . .
C24 C 0.26845(11) 0.73941(10) 0.9085(2) 0.0276(8) Uani 1 1 d . . .
C25 C 0.30900(12) 0.74894(11) 0.8564(2) 0.0274(8) Uani 1 1 d . . .
C26 C 0.33003(10) 0.78442(10) 0.7797(2) 0.0248(8) Uani 1 1 d . . .
C27 C 0.24570(14) 0.83089(14) 0.7835(3) 0.0373(9) Uani 1 1 d . . .
C28 C 0.24565(17) 0.70013(14) 0.9874(4) 0.0450(11) Uani 1 1 d . . .
C29 C 0.37271(13) 0.79132(16) 0.7208(3) 0.0388(9) Uani 1 1 d . . .
C31 C 0.63626(11) 1.16641(11) 0.9446(2) 0.0229(7) Uani 1 1 d . . .
C32 C 0.60152(11) 1.17790(11) 0.9416(3) 0.0261(8) Uani 1 1 d . . .
C33 C 0.55865(12) 1.14653(11) 0.8993(2) 0.0248(8) Uani 1 1 d . . .
C34 C 0.54998(11) 1.10363(11) 0.8612(2) 0.0206(7) Uani 1 1 d . . .
C35 C 0.60122(12) 1.00312(11) 0.7215(2) 0.0242(8) Uani 1 1 d . . .
C36 C 0.63637(12) 0.99653(12) 0.6804(3) 0.0303(8) Uani 1 1 d . . .
C37 C 0.68209(13) 1.02595(12) 0.7095(3) 0.0334(9) Uani 1 1 d . . .
C38 C 0.69276(12) 1.06172(12) 0.7806(3) 0.0273(8) Uani 1 1 d . . .
C41 C 0.62777(10) 1.12314(10) 0.9087(2) 0.0187(7) Uani 1 1 d . . .
C42 C 0.58409(10) 1.09045(10) 0.8668(2) 0.0176(7) Uani 1 1 d . . .
C43 C 0.65762(10) 1.06786(10) 0.8251(2) 0.0204(7) Uani 1 1 d . . .
C44 C 0.61114(10) 1.03886(10) 0.7939(2) 0.0207(7) Uani 1 1 d . . .
H1 H 0.3704(9) 0.9316(10) 0.436(2) 0.018(8) Uiso 1 1 d . . .
H2 H 0.3066(10) 0.8549(10) 0.409(3) 0.033(9) Uiso 1 1 d . . .
H3 H 0.2815(10) 0.8020(11) 0.553(2) 0.028(8) Uiso 1 1 d . . .
H5 H 0.4464(9) 0.9134(9) 0.924(2) 0.011(7) Uiso 1 1 d . . .
H6 H 0.5242(9) 0.9712(8) 0.946(2) 0.009(7) Uiso 1 1 d . . .
H8 H 0.5169(9) 1.0337(9) 0.675(2) 0.015(7) Uiso 1 1 d . . .
H9N H 0.3767(9) 0.8851(10) 0.828(2) 0.010(8) Uiso 1 1 d . . .
H23 H 0.2222(10) 0.7629(9) 0.921(2) 0.022(8) Uiso 1 1 d . . .
H25 H 0.3258(9) 0.7321(9) 0.873(2) 0.016(7) Uiso 1 1 d . . .
H27A H 0.2645(12) 0.8609(13) 0.801(3) 0.042(11) Uiso 1 1 d . . .
H27B H 0.2146(12) 0.8191(11) 0.828(2) 0.040(9) Uiso 1 1 d . . .
H27C H 0.2356(13) 0.8275(13) 0.704(3) 0.060(12) Uiso 1 1 d . . .
H28A H 0.2351(16) 0.7071(15) 1.039(4) 0.083(18) Uiso 1 1 d . . .
H28B H 0.2218(14) 0.6721(15) 0.951(3) 0.072(13) Uiso 1 1 d . . .
H28C H 0.2712(15) 0.6923(15) 1.022(3) 0.088(15) Uiso 1 1 d . . .
H29A H 0.3906(12) 0.7789(12) 0.764(3) 0.048(10) Uiso 1 1 d . . .
H29B H 0.3941(14) 0.8239(15) 0.703(3) 0.067(13) Uiso 1 1 d . . .
H29C H 0.3632(15) 0.7757(15) 0.650(4) 0.091(16) Uiso 1 1 d . . .
H31 H 0.6676(10) 1.1881(10) 0.976(2) 0.028(8) Uiso 1 1 d . . .
H32 H 0.6088(9) 1.2077(10) 0.972(2) 0.019(7) Uiso 1 1 d . . .
H33 H 0.5346(11) 1.1543(10) 0.893(2) 0.036(9) Uiso 1 1 d . . .
H34 H 0.5206(11) 1.0834(10) 0.834(2) 0.027(9) Uiso 1 1 d . . .
H35 H 0.5693(10) 0.9833(10) 0.699(2) 0.022(8) Uiso 1 1 d . . .
H36 H 0.6286(10) 0.9720(10) 0.630(2) 0.025(8) Uiso 1 1 d . . .
H37 H 0.7063(11) 1.0238(10) 0.685(2) 0.029(9) Uiso 1 1 d . . .
H38 H 0.7235(10) 1.0814(9) 0.803(2) 0.018(8) Uiso 1 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
C13 S1 C11 99.85(14) . . ?
C43 S31 C41 99.20(14) . . ?
C14 N9 C12 122.5(3) . . ?
C14 N9 H9N 114.1(18) . . ?
C12 N9 H9N 115.1(18) . . ?
C42 N39 C44 120.8(2) . . ?
C42 N39 C7 118.7(2) . . ?
C44 N39 C7 118.1(2) . . ?
C2 C1 C11 120.1(3) . . ?
C2 C1 H1 121.2(16) . . ?
C11 C1 H1 118.7(16) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.4(18) . . ?
C3 C2 H2 120.1(18) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.2(17) . . ?
C4 C3 H3 118.6(17) . . ?
C3 C4 C12 118.1(3) . . ?
C3 C4 C21 119.7(3) . . ?
C12 C4 C21 122.1(3) . . ?
C6 C5 C14 120.8(3) . . ?
C6 C5 H5 119.9(16) . . ?
C14 C5 H5 119.2(16) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 118.3(16) . . ?
C5 C6 H6 121.0(16) . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 N39 119.3(3) . . ?
C8 C7 N39 121.6(3) . . ?
C7 C8 C13 120.9(3) . . ?
C7 C8 H8 120.7(15) . . ?
C13 C8 H8 118.4(15) . . ?
C1 C11 C12 120.4(3) . . ?
C1 C11 S1 118.6(2) . . ?
C12 C11 S1 120.7(2) . . ?
C11 C12 C4 119.8(3) . . ?
C11 C12 N9 119.5(3) . . ?
C4 C12 N9 120.7(3) . . ?
C8 C13 C14 119.8(3) . . ?
C8 C13 S1 119.9(2) . . ?
C14 C13 S1 120.2(2) . . ?
C5 C14 C13 118.7(3) . . ?
C5 C14 N9 120.8(3) . . ?
C13 C14 N9 120.5(3) . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 C4 120.9(3) . . ?
C22 C21 C4 119.7(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 C27 120.6(3) . . ?
C21 C22 C27 120.1(3) . . ?
C22 C23 C24 122.4(3) . . ?
C22 C23 H23 116.7(17) . . ?
C24 C23 H23 120.9(17) . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 C28 121.2(3) . . ?
C23 C24 C28 121.0(3) . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 122.3(16) . . ?
C26 C25 H25 115.4(16) . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 C29 119.7(3) . . ?
C21 C26 C29 121.0(3) . . ?
C22 C27 H27A 111(2) . . ?
C22 C27 H27B 111.0(17) . . ?
H27A C27 H27B 107(3) . . ?
C22 C27 H27C 112(2) . . ?
H27A C27 H27C 111(3) . . ?
H27B C27 H27C 105(3) . . ?
C24 C28 H28A 112(3) . . ?
C24 C28 H28B 110(2) . . ?
H28A C28 H28B 112(4) . . ?
C24 C28 H28C 111(2) . . ?
H28A C28 H28C 104(4) . . ?
H28B C28 H28C 108(3) . . ?
C26 C29 H29A 111.7(19) . . ?
C26 C29 H29B 113(2) . . ?
H29A C29 H29B 108(3) . . ?
C26 C29 H29C 109(3) . . ?
H29A C29 H29C 111(3) . . ?
H29B C29 H29C 104(3) . . ?
C32 C31 C41 120.6(3) . . ?
C32 C31 H31 121.4(16) . . ?
C41 C31 H31 117.9(16) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 123.8(16) . . ?
C31 C32 H32 116.9(16) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 120.8(19) . . ?
C34 C33 H33 118.4(19) . . ?
C33 C34 C42 121.1(3) . . ?
C33 C34 H34 117.9(18) . . ?
C42 C34 H34 121.0(18) . . ?
C36 C35 C44 121.0(3) . . ?
C36 C35 H35 120.5(17) . . ?
C44 C35 H35 118.5(17) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 120.7(18) . . ?
C35 C36 H36 119.0(18) . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 116(2) . . ?
C36 C37 H37 124(2) . . ?
C37 C38 C43 120.6(3) . . ?
C37 C38 H38 120.9(17) . . ?
C43 C38 H38 118.4(17) . . ?
C31 C41 C42 120.9(3) . . ?
C31 C41 S31 117.6(2) . . ?
C42 C41 S31 121.1(2) . . ?
C34 C42 C41 117.3(3) . . ?
C34 C42 N39 122.2(3) . . ?
C41 C42 N39 120.4(2) . . ?
C38 C43 C44 120.0(3) . . ?
C38 C43 S31 119.0(2) . . ?
C44 C43 S31 120.7(2) . . ?
C35 C44 C43 118.3(3) . . ?
C35 C44 N39 120.9(3) . . ?
C43 C44 N39 120.8(3) . . ?
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 C13 1.764(3) . ?
S1 C11 1.768(3) . ?
S31 C43 1.759(3) . ?
S31 C41 1.764(3) . ?
N9 C14 1.403(4) . ?
N9 C12 1.404(4) . ?
N9 H9N 0.85(3) . ?
N39 C42 1.412(3) . ?
N39 C44 1.418(4) . ?
N39 C7 1.446(4) . ?
C1 C2 1.375(4) . ?
C1 C11 1.386(4) . ?
C1 H1 0.97(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.98(3) . ?
C3 C4 1.390(4) . ?
C3 H3 0.97(3) . ?
C4 C12 1.401(4) . ?
C4 C21 1.497(4) . ?
C5 C6 1.379(4) . ?
C5 C14 1.386(4) . ?
C5 H5 0.93(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.94(3) . ?
C7 C8 1.379(4) . ?
C8 C13 1.387(4) . ?
C8 H8 0.97(3) . ?
C11 C12 1.395(4) . ?
C13 C14 1.391(4) . ?
C21 C26 1.400(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.386(4) . ?
C22 C27 1.499(5) . ?
C23 C24 1.385(5) . ?
C23 H23 0.94(3) . ?
C24 C25 1.376(4) . ?
C24 C28 1.497(5) . ?
C25 C26 1.399(4) . ?
C25 H25 0.98(3) . ?
C26 C29 1.502(4) . ?
C27 H27A 0.89(4) . ?
C27 H27B 1.06(3) . ?
C27 H27C 1.03(4) . ?
C28 H28A 0.82(5) . ?
C28 H28B 0.98(4) . ?
C28 H28C 1.09(5) . ?
C29 H29A 1.02(4) . ?
C29 H29B 0.97(4) . ?
C29 H29C 0.99(5) . ?
C31 C32 1.378(4) . ?
C31 C41 1.386(4) . ?
C31 H31 1.00(3) . ?
C32 C33 1.375(4) . ?
C32 H32 0.97(3) . ?
C33 C34 1.383(4) . ?
C33 H33 0.95(3) . ?
C34 C42 1.399(4) . ?
C34 H34 0.92(3) . ?
C35 C36 1.383(4) . ?
C35 C44 1.389(4) . ?
C35 H35 0.96(3) . ?
C36 C37 1.375(5) . ?
C36 H36 0.95(3) . ?
C37 C38 1.374(5) . ?
C37 H37 0.89(3) . ?
C38 C43 1.390(4) . ?
C38 H38 0.93(3) . ?
C41 C42 1.401(4) . ?
C43 C44 1.399(4) . ?
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
C11 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C12 1.5(5) . . . . ?
C2 C3 C4 C21 179.5(3) . . . . ?
C14 C5 C6 C7 -3.2(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 N39 179.6(3) . . . . ?
C42 N39 C7 C6 -109.3(3) . . . . ?
C44 N39 C7 C6 88.1(3) . . . . ?
C42 N39 C7 C8 71.2(4) . . . . ?
C44 N39 C7 C8 -91.5(3) . . . . ?
C6 C7 C8 C13 4.5(4) . . . . ?
N39 C7 C8 C13 -176.0(3) . . . . ?
C2 C1 C11 C12 1.4(5) . . . . ?
C2 C1 C11 S1 -172.5(3) . . . . ?
C13 S1 C11 C1 -154.2(2) . . . . ?
C13 S1 C11 C12 31.9(3) . . . . ?
C1 C11 C12 C4 -0.9(4) . . . . ?
S1 C11 C12 C4 172.9(2) . . . . ?
C1 C11 C12 N9 -179.8(3) . . . . ?
S1 C11 C12 N9 -6.0(4) . . . . ?
C3 C4 C12 C11 -0.6(4) . . . . ?
C21 C4 C12 C11 -178.5(3) . . . . ?
C3 C4 C12 N9 178.3(3) . . . . ?
C21 C4 C12 N9 0.4(4) . . . . ?
C14 N9 C12 C11 -31.3(4) . . . . ?
C14 N9 C12 C4 149.8(3) . . . . ?
C7 C8 C13 C14 -4.1(4) . . . . ?
C7 C8 C13 S1 172.2(2) . . . . ?
C11 S1 C13 C8 153.3(3) . . . . ?
C11 S1 C13 C14 -30.4(3) . . . . ?
C6 C5 C14 C13 3.6(4) . . . . ?
C6 C5 C14 N9 -175.9(3) . . . . ?
C8 C13 C14 C5 0.0(4) . . . . ?
S1 C13 C14 C5 -176.3(2) . . . . ?
C8 C13 C14 N9 179.5(3) . . . . ?
S1 C13 C14 N9 3.2(4) . . . . ?
C12 N9 C14 C5 -147.4(3) . . . . ?
C12 N9 C14 C13 33.0(4) . . . . ?
C3 C4 C21 C26 97.6(4) . . . . ?
C12 C4 C21 C26 -84.5(4) . . . . ?
C3 C4 C21 C22 -78.0(4) . . . . ?
C12 C4 C21 C22 99.9(3) . . . . ?
C26 C21 C22 C23 -2.1(4) . . . . ?
C4 C21 C22 C23 173.6(3) . . . . ?
C26 C21 C22 C27 179.9(3) . . . . ?
C4 C21 C22 C27 -4.4(4) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C27 C22 C23 C24 178.4(3) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C22 C23 C24 C28 -177.9(3) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C28 C24 C25 C26 177.7(3) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C24 C25 C26 C29 -176.4(3) . . . . ?
C22 C21 C26 C25 2.0(4) . . . . ?
C4 C21 C26 C25 -173.6(3) . . . . ?
C22 C21 C26 C29 178.1(3) . . . . ?
C4 C21 C26 C29 2.5(4) . . . . ?
C41 C31 C32 C33 -2.1(5) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 C42 1.5(4) . . . . ?
C44 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C43 1.3(5) . . . . ?
C32 C31 C41 C42 1.1(4) . . . . ?
C32 C31 C41 S31 -172.9(2) . . . . ?
C43 S31 C41 C31 -155.2(2) . . . . ?
C43 S31 C41 C42 30.8(3) . . . . ?
C33 C34 C42 C41 -2.4(4) . . . . ?
C33 C34 C42 N39 175.1(3) . . . . ?
C31 C41 C42 C34 1.1(4) . . . . ?
S31 C41 C42 C34 174.9(2) . . . . ?
C31 C41 C42 N39 -176.5(3) . . . . ?
S31 C41 C42 N39 -2.6(4) . . . . ?
C44 N39 C42 C34 149.9(3) . . . . ?
C7 N39 C42 C34 -12.3(4) . . . . ?
C44 N39 C42 C41 -32.7(4) . . . . ?
C7 N39 C42 C41 165.2(2) . . . . ?
C37 C38 C43 C44 -2.9(5) . . . . ?
C37 C38 C43 S31 171.2(2) . . . . ?
C41 S31 C43 C38 152.6(2) . . . . ?
C41 S31 C43 C44 -33.3(3) . . . . ?
C36 C35 C44 C43 -0.5(4) . . . . ?
C36 C35 C44 N39 -180.0(3) . . . . ?
C38 C43 C44 C35 2.5(4) . . . . ?
S31 C43 C44 C35 -171.5(2) . . . . ?
C38 C43 C44 N39 -178.1(3) . . . . ?
S31 C43 C44 N39 7.9(4) . . . . ?
C42 N39 C44 C35 -150.7(3) . . . . ?
C7 N39 C44 C35 11.6(4) . . . . ?
C42 N39 C44 C43 29.9(4) . . . . ?
C7 N39 C44 C43 -167.8(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21119057
