#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050009.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_7050009
loop_
_publ_author_name
'John Killoran'
'John F. Gallagher'
'Paul V. Murphy'
'Donal F. O'Shea'
_publ_section_title
;
 A study of the effects of subunit pre-orientation for diarylpyrrole
 esters; design of new aryl-heteroaryl fluorescent sensors
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1258
_journal_paper_doi               10.1039/b507669b
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C23 H26 N2 O2'
_chemical_formula_sum            'C23 H26 N2 O2'
_chemical_formula_weight         362.46
_chemical_melting_point          432
_chemical_name_common
;
3-(4-Dimethylamino-2,6-dimethyl-phenyl)-5-phenyl-1H-pyrrole-2-
carboxylic acid ethyl ester
;
_chemical_name_systematic
;
3-(4-Dimethylamino-2,6-dimethyl-phenyl)-5-phenyl-1H-pyrrole-2-carboxylic
acid ethyl ester

;
_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-97
_cell_angle_alpha                83.46(2)
_cell_angle_beta                 81.780(10)
_cell_angle_gamma                79.74(2)
_cell_formula_units_Z            2
_cell_length_a                   7.861(2)
_cell_length_b                   9.401(3)
_cell_length_c                   14.244(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      6.1
_cell_volume                     1020.9(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2002), ORTEX (McArdle, 1995)'
_computing_publication_material  'PLATON (Spek, 2002), PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       /w
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4454
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 296
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       0.004(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.214
_refine_ls_R_factor_gt           0.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2P)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_reflns_number_gt                1979
_reflns_number_total             3604
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b507669b.txt
_cod_data_source_block           (IIIa)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7050009
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_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
O1 O 0.6360(8) 0.4969(7) 0.3971(4) 0.081(2) Uani 1 1 d . . .
O2 O 0.7259(10) 0.3768(9) 0.2671(5) 0.110(3) Uani 1 1 d D . .
N1 N 0.3461(9) 0.3420(7) 0.4343(5) 0.066(2) Uani 1 1 d . A .
H1 H 0.3444 0.3954 0.4798 0.080 Uiso 1 1 calc R . .
C1 C 0.2223(12) 0.2614(9) 0.4276(6) 0.068(2) Uani 1 1 d . . .
C2 C 0.2768(12) 0.1885(9) 0.3475(6) 0.069(2) Uani 1 1 d . . .
H2 H 0.2190 0.1222 0.3265 0.083 Uiso 1 1 calc R . .
C3 C 0.4340(12) 0.2299(9) 0.3023(6) 0.067(2) Uani 1 1 d . A .
C4 C 0.4765(11) 0.3262(9) 0.3573(6) 0.064(2) Uani 1 1 d . . .
C5 C 0.6161(12) 0.4076(10) 0.3458(6) 0.070(2) Uani 1 1 d . A .
C6A C 0.845(3) 0.487(2) 0.2341(14) 0.071(6) Uani 0.50 1 d PDU A -1
H6A H 0.7910 0.5814 0.2546 0.085 Uiso 0.50 1 calc PR A -1
H6B H 0.9543 0.4580 0.2605 0.085 Uiso 0.50 1 calc PR A -1
C7A C 0.876(3) 0.494(3) 0.1277(13) 0.095(6) Uani 0.50 1 d PDU A -1
H7A H 0.9714 0.5452 0.1048 0.143 Uiso 0.50 1 calc PR A -1
H7B H 0.7731 0.5441 0.1019 0.143 Uiso 0.50 1 calc PR A -1
H7C H 0.9037 0.3974 0.1081 0.143 Uiso 0.50 1 calc PR A -1
C6B C 0.892(2) 0.426(3) 0.2425(17) 0.084(7) Uani 0.50 1 d PDU A -2
H6C H 0.9804 0.3509 0.2147 0.100 Uiso 0.50 1 calc PR A -2
H6D H 0.9320 0.4555 0.2975 0.100 Uiso 0.50 1 calc PR A -2
C7B C 0.848(4) 0.555(3) 0.169(2) 0.131(9) Uani 0.50 1 d PDU A -2
H7D H 0.7601 0.5355 0.1342 0.196 Uiso 0.50 1 calc PR A -2
H7E H 0.9503 0.5688 0.1266 0.196 Uiso 0.50 1 calc PR A -2
H7F H 0.8042 0.6404 0.2019 0.196 Uiso 0.50 1 calc PR A -2
N34 N 0.7827(13) 0.0248(10) -0.0486(6) 0.099(3) Uani 1 1 d . . .
C11 C 0.0610(12) 0.2613(9) 0.4940(6) 0.068(2) Uani 1 1 d . . .
C12 C 0.0301(13) 0.3364(11) 0.5750(7) 0.081(3) Uani 1 1 d . . .
H12 H 0.1122 0.3889 0.5883 0.097 Uiso 1 1 calc R . .
C13 C -0.1228(14) 0.3328(11) 0.6355(7) 0.091(3) Uani 1 1 d . . .
H13 H -0.1429 0.3828 0.6898 0.109 Uiso 1 1 calc R . .
C14 C -0.2450(14) 0.2570(11) 0.6170(7) 0.084(3) Uani 1 1 d . . .
H14 H -0.3466 0.2544 0.6591 0.101 Uiso 1 1 calc R . .
C15 C -0.2182(14) 0.1843(12) 0.5361(8) 0.091(3) Uani 1 1 d . . .
H15 H -0.3030 0.1355 0.5219 0.109 Uiso 1 1 calc R . .
C16 C -0.0656(13) 0.1850(11) 0.4771(7) 0.082(3) Uani 1 1 d . . .
H16 H -0.0457 0.1328 0.4239 0.099 Uiso 1 1 calc R . .
C31 C 0.5291(12) 0.1771(9) 0.2104(6) 0.065(2) Uani 1 1 d . . .
C32 C 0.6423(13) 0.0439(10) 0.2115(6) 0.070(2) Uani 1 1 d . A .
C33 C 0.7226(12) -0.0067(10) 0.1233(6) 0.074(3) Uani 1 1 d . . .
H33 H 0.7939 -0.0970 0.1233 0.089 Uiso 1 1 calc R A .
C34 C 0.6983(12) 0.0740(11) 0.0365(6) 0.077(3) Uani 1 1 d . A .
C35 C 0.5864(12) 0.2068(10) 0.0383(6) 0.072(3) Uani 1 1 d . . .
H35 H 0.5657 0.2619 -0.0186 0.087 Uiso 1 1 calc R A .
C36 C 0.5051(12) 0.2580(9) 0.1241(6) 0.068(2) Uani 1 1 d . A .
C37 C 0.6776(15) -0.0442(9) 0.3015(4) 0.102(4) Uani 1 1 d . . .
H37A H 0.7093 0.0154 0.3444 0.154 Uiso 1 1 calc R A .
H37B H 0.7714 -0.1228 0.2886 0.154 Uiso 1 1 calc R . .
H37C H 0.5749 -0.0825 0.3300 0.154 Uiso 1 1 calc R . .
C38 C 0.8667(12) -0.1276(8) -0.0507(4) 0.112(4) Uani 1 1 d R . .
H38A H 0.9527 -0.1485 -0.0073 0.168 Uiso 1 1 calc R . .
H38B H 0.9217 -0.1443 -0.1140 0.168 Uiso 1 1 calc R . .
H38C H 0.7805 -0.1895 -0.0321 0.168 Uiso 1 1 calc R . .
C39 C 0.7512(11) 0.1020(8) -0.1370(4) 0.125(5) Uani 1 1 d R . .
H39A H 0.6289 0.1165 -0.1423 0.187 Uiso 1 1 calc R . .
H39B H 0.8146 0.0476 -0.1877 0.187 Uiso 1 1 calc R . .
H39C H 0.7889 0.1945 -0.1411 0.187 Uiso 1 1 calc R . .
C40 C 0.3858(15) 0.4058(10) 0.1212(7) 0.087(3) Uani 1 1 d . . .
H40A H 0.2817 0.3998 0.1647 0.130 Uiso 1 1 calc R A .
H40B H 0.3558 0.4329 0.0578 0.130 Uiso 1 1 calc R . .
H40C H 0.4452 0.4774 0.1391 0.130 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'
O O 0.0106 0.0060 '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
C5 O2 C6B 124.3(11) . . ?
C5 O2 C6A 114.0(10) . . ?
C1 N1 C4 110.4(7) . . ?
N1 C1 C2 106.6(7) . . ?
N1 C1 C11 124.2(8) . . ?
C2 C1 C11 129.2(8) . . ?
C1 C2 C3 109.2(7) . . ?
C4 C3 C2 106.8(7) . . ?
C4 C3 C31 128.8(8) . . ?
C2 C3 C31 124.5(7) . . ?
C3 C4 N1 107.0(8) . . ?
C3 C4 C5 132.3(8) . . ?
N1 C4 C5 120.6(7) . . ?
O1 C5 O2 122.3(8) . . ?
O1 C5 C4 126.7(8) . . ?
O2 C5 C4 110.9(7) . . ?
C7A C6A O2 107.1(15) . . ?
O2 C6B C7B 101.3(16) . . ?
C34 N34 C39 121.6(9) . . ?
C34 N34 C38 119.4(8) . . ?
C39 N34 C38 116.7(6) . . ?
C16 C11 C12 118.0(8) . . ?
C16 C11 C1 120.3(8) . . ?
C12 C11 C1 121.7(8) . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.0(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.1(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.1(10) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 122.0(9) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C36 C31 C32 119.5(8) . . ?
C36 C31 C3 120.8(8) . . ?
C32 C31 C3 119.7(7) . . ?
C31 C32 C33 118.3(8) . . ?
C31 C32 C37 121.8(7) . . ?
C33 C32 C37 119.9(8) . . ?
C34 C33 C32 122.3(9) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
N34 C34 C35 121.0(9) . . ?
N34 C34 C33 121.4(10) . . ?
C35 C34 C33 117.6(8) . . ?
C36 C35 C34 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 121.2(8) . . ?
C31 C36 C40 120.5(8) . . ?
C35 C36 C40 118.3(8) . . ?
C1 N1 H1 124.8 . . ?
C4 N1 H1 124.8 . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
C7A C6A H6A 110.3 . . ?
O2 C6A H6A 110.3 . . ?
C7A C6A H6B 110.3 . . ?
O2 C6A H6B 110.3 . . ?
H6A C6A H6B 108.6 . . ?
O2 C6B H6C 111.5 . . ?
C7B C6B H6C 111.5 . . ?
O2 C6B H6D 111.5 . . ?
C7B C6B H6D 111.5 . . ?
H6C C6B H6D 109.3 . . ?
C6B C7B H7D 109.5 . . ?
C6B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C6B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N34 C38 H38A 109.5 . . ?
N34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N34 C39 H39A 109.5 . . ?
N34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O1 C5 1.217(10) . ?
O2 C5 1.340(10) . ?
O2 C6A 1.510(15) . ?
O2 C6B 1.446(16) . ?
N1 C1 1.355(11) . ?
N1 C4 1.392(10) . ?
C1 C2 1.374(12) . ?
C1 C11 1.470(13) . ?
C2 C3 1.407(12) . ?
C3 C4 1.375(11) . ?
C3 C31 1.501(11) . ?
C4 C5 1.427(12) . ?
C6A C7A 1.50(2) . ?
C6B C7B 1.53(2) . ?
N34 C34 1.382(11) . ?
N34 C38 1.468(12) . ?
N34 C39 1.411(12) . ?
C11 C16 1.388(13) . ?
C11 C12 1.390(12) . ?
C12 C13 1.379(13) . ?
C13 C14 1.363(14) . ?
C14 C15 1.378(14) . ?
C15 C16 1.363(13) . ?
C31 C32 1.401(12) . ?
C31 C36 1.389(12) . ?
C32 C33 1.416(11) . ?
C32 C37 1.477(11) . ?
C33 C34 1.395(13) . ?
C34 C35 1.394(13) . ?
C35 C36 1.390(12) . ?
C36 C40 1.531(12) . ?
N1 H1 0.8600 . ?
C2 H2 0.9300 . ?
C6A H6A 0.9700 . ?
C6A H6B 0.9700 . ?
C7A H7A 0.9600 . ?
C7A H7B 0.9600 . ?
C7A H7C 0.9600 . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7B H7D 0.9600 . ?
C7B H7E 0.9600 . ?
C7B H7F 0.9600 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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
C4 N1 C1 C2 2.4(9) . . . . ?
C4 N1 C1 C11 -175.8(8) . . . . ?
N1 C1 C2 C3 -2.4(10) . . . . ?
C11 C1 C2 C3 175.7(9) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C1 C2 C3 C31 -177.5(8) . . . . ?
C2 C3 C4 N1 -0.1(10) . . . . ?
C31 C3 C4 N1 178.9(8) . . . . ?
C2 C3 C4 C5 -177.4(9) . . . . ?
C31 C3 C4 C5 1.6(17) . . . . ?
C1 N1 C4 C3 -1.5(10) . . . . ?
C1 N1 C4 C5 176.2(8) . . . . ?
C6B O2 C5 O1 10.7(19) . . . . ?
C6A O2 C5 O1 -15.2(17) . . . . ?
C6B O2 C5 C4 -171.1(13) . . . . ?
C6A O2 C5 C4 163.0(12) . . . . ?
C3 C4 C5 O1 175.6(10) . . . . ?
N1 C4 C5 O1 -1.4(15) . . . . ?
C3 C4 C5 O2 -2.6(15) . . . . ?
N1 C4 C5 O2 -179.6(8) . . . . ?
C5 O2 C6A C7A -146.8(17) . . . . ?
C6B O2 C6A C7A 93(4) . . . . ?
C5 O2 C6B C7B -100(2) . . . . ?
C6A O2 C6B C7B -28(3) . . . . ?
N1 C1 C11 C16 174.5(8) . . . . ?
C2 C1 C11 C16 -3.3(14) . . . . ?
N1 C1 C11 C12 -5.6(14) . . . . ?
C2 C1 C11 C12 176.7(9) . . . . ?
C16 C11 C12 C13 0.2(14) . . . . ?
C1 C11 C12 C13 -179.8(9) . . . . ?
C11 C12 C13 C14 -0.3(16) . . . . ?
C12 C13 C14 C15 -1.0(16) . . . . ?
C13 C14 C15 C16 2.4(15) . . . . ?
C14 C15 C16 C11 -2.5(16) . . . . ?
C12 C11 C16 C15 1.2(15) . . . . ?
C1 C11 C16 C15 -178.8(9) . . . . ?
C4 C3 C31 C36 -83.3(12) . . . . ?
C2 C3 C31 C36 95.5(11) . . . . ?
C4 C3 C31 C32 97.3(12) . . . . ?
C2 C3 C31 C32 -83.8(11) . . . . ?
C36 C31 C32 C33 -2.9(13) . . . . ?
C3 C31 C32 C33 176.5(8) . . . . ?
C36 C31 C32 C37 177.8(9) . . . . ?
C3 C31 C32 C37 -2.8(14) . . . . ?
C31 C32 C33 C34 2.8(13) . . . . ?
C37 C32 C33 C34 -177.9(10) . . . . ?
C39 N34 C34 C35 -3.9(15) . . . . ?
C38 N34 C34 C35 -166.1(8) . . . . ?
C39 N34 C34 C33 176.4(9) . . . . ?
C38 N34 C34 C33 14.3(14) . . . . ?
C32 C33 C34 N34 177.7(9) . . . . ?
C32 C33 C34 C35 -2.0(14) . . . . ?
N34 C34 C35 C36 -178.3(8) . . . . ?
C33 C34 C35 C36 1.4(13) . . . . ?
C32 C31 C36 C35 2.4(13) . . . . ?
C3 C31 C36 C35 -176.9(8) . . . . ?
C32 C31 C36 C40 -178.4(8) . . . . ?
C3 C31 C36 C40 2.3(13) . . . . ?
C34 C35 C36 C31 -1.7(13) . . . . ?
C34 C35 C36 C40 179.1(8) . . . . ?
