#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180320 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/34/7153403.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_7153403
loop_
_publ_author_name
'Savoia, Diego'
'Gualandi, Andrea'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Stereoselective synthesis of ring C-hexasubstituted trianglamines.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3992
_journal_page_last               3996
_journal_paper_doi               10.1039/c004873a
_journal_volume                  8
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C78 H84 N6, 4(C2 H3 N)'
_chemical_formula_sum            'C86 H96 N10'
_chemical_formula_weight         1269.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_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
_audit_update_record
;
2009-12-27 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.3363(9)
_cell_length_b                   23.3363(9)
_cell_length_c                   12.2187(5)
_cell_measurement_reflns_used    15437
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      1.75
_cell_volume                     5762.6(4)
_computing_cell_refinement       'X-Area V1.51'
_computing_data_collection       'X-Area V1.51 (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 V1.48 (Stoe & Cie, 2009)'
_computing_molecular_graphics    'MERCURY (Macrea et al., 2006)'
_computing_publication_material  'SHELXL-97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'φ & ω 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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18730
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'none; Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.3878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                3113
_reflns_number_total             3459
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c004873a.txt
_cod_data_source_block           MTPh2
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7153403
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N Uani 0.70140(8) 0.12825(9) 0.80842(14) 1.000 0.0263(5) . .
N2 N Uani 0.82563(9) 0.24336(8) 0.82584(15) 1.000 0.0277(5) . .
C1 C Uani 0.76131(10) 0.12807(10) 0.77126(15) 1.000 0.0239(5) . .
C2 C Uani 0.81992(10) 0.17782(10) 0.84109(15) 1.000 0.0238(5) . .
C3 C Uani 0.87817(10) 0.29726(10) 0.89027(17) 1.000 0.0278(5) . .
C4 C Uani 0.88441(10) 0.36301(10) 0.85390(17) 1.000 0.0274(5) . .
C5 C Uani 0.94670(11) 0.41749(11) 0.83586(18) 1.000 0.0301(6) . .
C6 C Uani 0.82947(11) 0.37030(11) 0.8357(2) 1.000 0.0344(6) . .
C7 C Uani 0.86446(11) 0.28350(10) 1.01209(18) 1.000 0.0305(6) . .
C8 C Uani 0.80358(13) 0.26841(14) 1.0573(2) 1.000 0.0414(7) . .
C9 C Uani 0.79149(18) 0.25466(16) 1.1685(2) 1.000 0.0536(10) . .
C10 C Uani 0.83955(18) 0.25502(14) 1.2352(2) 1.000 0.0517(9) . .
C11 C Uani 0.90010(17) 0.26954(14) 1.1916(2) 1.000 0.0494(9) . .
C12 C Uani 0.91262(13) 0.28412(12) 1.0804(2) 1.000 0.0385(7) . .
C13 C Uani 0.88284(11) 0.17614(11) 0.8117(2) 1.000 0.0320(6) . .
C14 C Uani 0.87335(11) 0.10658(12) 0.8206(2) 1.000 0.0343(7) . .
C15 C Uani 0.81532(12) 0.05738(11) 0.75111(19) 1.000 0.0336(6) . .
C16 C Uani 0.75186(11) 0.05859(10) 0.77911(18) 1.000 0.0289(6) . .
C17 C Uani 0.64190(10) 0.09088(10) 0.74156(15) 1.000 0.0247(5) . .
C18 C Uani 0.58564(10) 0.10057(10) 0.78229(16) 1.000 0.0258(5) . .
C19 C Uani 0.95420(11) 0.47796(11) 0.80110(18) 1.000 0.0290(5) . .
C20 C Uani 0.83679(11) 0.43023(11) 0.8013(2) 1.000 0.0331(6) . .
C21 C Uani 0.65227(10) 0.10522(11) 0.61852(17) 1.000 0.0266(5) . .
C22 C Uani 0.69352(11) 0.16920(12) 0.57837(18) 1.000 0.0334(6) . .
C23 C Uani 0.70314(12) 0.18051(13) 0.46609(19) 1.000 0.0375(7) . .
C24 C Uani 0.67141(13) 0.12816(14) 0.39287(19) 1.000 0.0401(8) . .
C25 C Uani 0.62971(14) 0.06494(14) 0.43230(19) 1.000 0.0404(8) . .
C26 C Uani 0.62067(13) 0.05354(12) 0.54392(19) 1.000 0.0337(6) . .
N3 N Uani 0.44470(16) 0.14380(17) 0.5761(3) 1.000 0.0657(11) . .
C27 C Uani 0.48168(14) 0.14147(14) 0.5230(2) 1.000 0.0455(8) . .
C28 C Uani 0.52909(19) 0.1369(2) 0.4498(4) 1.000 0.0770(15) . .
N4 N Uani 0.66670 0.33330 0.8970(12) 0.500 0.055(3) . .
C29 C Uani 0.66670 0.33330 0.9884(15) 0.500 0.055(4) . .
C30 C Uani 0.66670 0.33330 1.1073(19) 0.500 0.100(6) . .
N5 N Uani 0.66670 0.33330 0.4026(16) 0.500 0.114(6) . .
C31 C Uani 0.66670 0.33330 0.4961(16) 0.500 0.073(4) . .
C32 C Uani 0.66670 0.33330 0.6113(14) 0.500 0.088(5) . .
H1 H Uiso 0.76990 0.14270 0.69310 1.000 0.0290 calc R
H1N H Uiso 0.71060 0.16890 0.81900 1.000 0.0320 . R
H2 H Uiso 0.80930 0.16490 0.91970 1.000 0.0290 calc R
H2N H Uiso 0.83780 0.25490 0.75450 1.000 0.0330 . R
H3 H Uiso 0.92090 0.29880 0.87340 1.000 0.0330 calc R
H5 H Uiso 0.98490 0.41360 0.84730 1.000 0.0360 calc R
H6 H Uiso 0.78630 0.33370 0.84710 1.000 0.0410 calc R
H8 H Uiso 0.77010 0.26750 1.01190 1.000 0.0500 calc R
H9 H Uiso 0.75010 0.24500 1.19870 1.000 0.0640 calc R
H10 H Uiso 0.83100 0.24530 1.31090 1.000 0.0620 calc R
H11 H Uiso 0.93310 0.26960 1.23730 1.000 0.0590 calc R
H12 H Uiso 0.95440 0.29460 1.05100 1.000 0.0460 calc R
H13A H Uiso 0.89610 0.19250 0.73590 1.000 0.0380 calc R
H13B H Uiso 0.91910 0.20620 0.86130 1.000 0.0380 calc R
H14A H Uiso 0.91420 0.10740 0.79620 1.000 0.0410 calc R
H14B H Uiso 0.86540 0.09220 0.89800 1.000 0.0410 calc R
H15A H Uiso 0.80800 0.01230 0.76350 1.000 0.0400 calc R
H15B H Uiso 0.82600 0.06830 0.67270 1.000 0.0400 calc R
H16A H Uiso 0.71620 0.02890 0.72830 1.000 0.0350 calc R
H16B H Uiso 0.73780 0.04150 0.85430 1.000 0.0350 calc R
H17 H Uiso 0.62730 0.04300 0.75140 1.000 0.0300 calc R
H19 H Uiso 0.99730 0.51460 0.79020 1.000 0.0350 calc R
H20 H Uiso 0.79860 0.43410 0.79040 1.000 0.0400 calc R
H22 H Uiso 0.71510 0.20520 0.62800 1.000 0.0400 calc R
H23 H Uiso 0.73140 0.22400 0.43950 1.000 0.0450 calc R
H24 H Uiso 0.67830 0.13570 0.31640 1.000 0.0480 calc R
H25 H Uiso 0.60720 0.02920 0.38250 1.000 0.0480 calc R
H26 H Uiso 0.59250 0.00980 0.56990 1.000 0.0400 calc R
H28A H Uiso 0.56360 0.13550 0.49350 1.000 0.1150 calc R
H28B H Uiso 0.54940 0.17570 0.40160 1.000 0.1150 calc R
H28C H Uiso 0.50600 0.09670 0.40560 1.000 0.1150 calc R
H30A H Uiso 0.62760 0.33440 1.13400 0.170 0.1510 calc .
H30B H Uiso 0.70680 0.37240 1.13400 0.170 0.1510 calc .
H30C H Uiso 0.66560 0.29320 1.13400 0.170 0.1510 calc .
H32A H Uiso 0.62940 0.29170 0.63800 0.170 0.1060 calc .
H32B H Uiso 0.66230 0.37060 0.63800 0.170 0.1060 calc .
H32C H Uiso 0.70830 0.33770 0.63800 0.170 0.1060 calc .
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 0.0000 '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 0.0000 '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
C1 N1 C17 116.44(17) . . yes
C2 N2 C3 114.99(19) . . yes
C1 N1 H1N 109.00 . . no
C17 N1 H1N 112.00 . . no
C3 N2 H2N 105.00 . . no
C2 N2 H2N 106.00 . . no
N1 C1 C16 110.53(18) . . yes
C2 C1 C16 111.67(19) . . no
N1 C1 C2 108.34(17) . . yes
N2 C2 C1 107.30(18) . . yes
N2 C2 C13 113.90(18) . . yes
C1 C2 C13 110.69(18) . . no
N2 C3 C4 108.80(18) . . yes
C4 C3 C7 113.54(18) . . no
N2 C3 C7 110.21(17) . . yes
C3 C4 C5 119.6(2) . . no
C3 C4 C6 122.4(2) . . no
C5 C4 C6 118.0(2) . . no
C4 C5 C19 121.2(3) . . no
C4 C6 C20 121.0(2) . . no
C8 C7 C12 118.6(2) . . no
C3 C7 C12 120.0(2) . . no
C3 C7 C8 121.4(2) . . no
C7 C8 C9 120.5(3) . . no
C8 C9 C10 120.2(4) . . no
C9 C10 C11 120.0(3) . . no
C10 C11 C12 119.9(3) . . no
C7 C12 C11 120.7(3) . . no
C2 C13 C14 112.3(2) . . no
C13 C14 C15 111.3(2) . . no
C14 C15 C16 111.4(2) . . no
C1 C16 C15 112.18(19) . . no
N1 C17 C18 111.12(17) . . yes
N1 C17 C21 114.70(19) . . yes
C18 C17 C21 109.99(19) . . no
C19 C18 C20 117.8(3) 3_665 3_665 no
C17 C18 C19 119.7(2) . 3_665 no
C17 C18 C20 122.5(2) . 3_665 no
C5 C19 C18 120.9(2) . 2_655 no
C6 C20 C18 121.2(3) . 2_655 no
C17 C21 C22 121.73(19) . . no
C17 C21 C26 119.70(19) . . no
C22 C21 C26 118.6(2) . . no
C21 C22 C23 120.4(2) . . no
C22 C23 C24 120.1(2) . . no
C23 C24 C25 119.6(2) . . no
C24 C25 C26 120.3(2) . . no
C21 C26 C25 120.9(2) . . no
N1 C1 H1 109.00 . . no
C2 C1 H1 109.00 . . no
C16 C1 H1 109.00 . . no
N2 C2 H2 108.00 . . no
C1 C2 H2 108.00 . . no
C13 C2 H2 108.00 . . no
N2 C3 H3 108.00 . . no
C4 C3 H3 108.00 . . no
C7 C3 H3 108.00 . . no
C4 C5 H5 119.00 . . no
C19 C5 H5 119.00 . . no
C4 C6 H6 120.00 . . no
C20 C6 H6 119.00 . . no
C7 C8 H8 120.00 . . no
C9 C8 H8 120.00 . . no
C8 C9 H9 120.00 . . no
C10 C9 H9 120.00 . . no
C9 C10 H10 120.00 . . no
C11 C10 H10 120.00 . . no
C10 C11 H11 120.00 . . no
C12 C11 H11 120.00 . . no
C7 C12 H12 120.00 . . no
C11 C12 H12 120.00 . . no
C2 C13 H13A 109.00 . . no
C2 C13 H13B 109.00 . . no
C14 C13 H13A 109.00 . . no
C14 C13 H13B 109.00 . . no
H13A C13 H13B 108.00 . . no
C13 C14 H14A 109.00 . . no
C13 C14 H14B 109.00 . . no
C15 C14 H14A 109.00 . . no
C15 C14 H14B 109.00 . . no
H14A C14 H14B 108.00 . . no
C14 C15 H15A 109.00 . . no
C14 C15 H15B 109.00 . . no
C16 C15 H15A 109.00 . . no
C16 C15 H15B 109.00 . . no
H15A C15 H15B 108.00 . . no
C1 C16 H16A 109.00 . . no
C1 C16 H16B 109.00 . . no
C15 C16 H16A 109.00 . . no
C15 C16 H16B 109.00 . . no
H16A C16 H16B 108.00 . . no
N1 C17 H17 107.00 . . no
C18 C17 H17 107.00 . . no
C21 C17 H17 107.00 . . no
C5 C19 H19 120.00 . . no
C18 C19 H19 120.00 2_655 . no
C6 C20 H20 119.00 . . no
C18 C20 H20 119.00 2_655 . no
C21 C22 H22 120.00 . . no
C23 C22 H22 120.00 . . no
C22 C23 H23 120.00 . . no
C24 C23 H23 120.00 . . no
C23 C24 H24 120.00 . . no
C25 C24 H24 120.00 . . no
C24 C25 H25 120.00 . . no
C26 C25 H25 120.00 . . no
C21 C26 H26 120.00 . . no
C25 C26 H26 119.00 . . no
N3 C27 C28 178.1(4) . . yes
C27 C28 H28A 109.00 . . no
C27 C28 H28B 109.00 . . no
C27 C28 H28C 109.00 . . no
H28A C28 H28B 109.00 . . no
H28A C28 H28C 110.00 . . no
H28B C28 H28C 110.00 . . no
N4 C29 C30 180.00(2) . . yes
N5 C31 C32 180.00 . . yes
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
N1 C1 1.472(3) . yes
N1 C17 1.465(3) . yes
N2 C2 1.479(3) . yes
N2 C3 1.471(3) . yes
N1 H1N 0.8700 . no
N2 H2N 0.9100 . no
N3 C27 1.103(5) . yes
N4 C29 1.12(2) . yes
N5 C31 1.14(3) . yes
C1 C2 1.536(3) . no
C1 C16 1.526(3) . no
C2 C13 1.531(4) . no
C3 C4 1.533(3) . no
C3 C7 1.523(3) . no
C4 C5 1.389(3) . no
C4 C6 1.393(4) . no
C5 C19 1.398(3) . no
C6 C20 1.387(3) . no
C7 C8 1.396(4) . no
C7 C12 1.394(4) . no
C8 C9 1.392(4) . no
C9 C10 1.383(6) . no
C10 C11 1.384(6) . no
C11 C12 1.396(3) . no
C13 C14 1.529(3) . no
C14 C15 1.523(4) . no
C15 C16 1.534(4) . no
C17 C18 1.523(4) . no
C17 C21 1.533(3) . no
C18 C19 1.388(4) 3_665 no
C18 C20 1.399(3) 3_665 no
C21 C26 1.393(3) . no
C21 C22 1.400(3) . no
C22 C23 1.394(3) . no
C23 C24 1.392(4) . no
C24 C25 1.386(4) . no
C25 C26 1.385(3) . no
C1 H1 1.0000 . no
C2 H2 1.0000 . no
C3 H3 1.0000 . no
C5 H5 0.9500 . no
C6 H6 0.9500 . no
C8 H8 0.9500 . no
C9 H9 0.9500 . no
C10 H10 0.9500 . no
C11 H11 0.9500 . no
C12 H12 0.9500 . no
C13 H13A 0.9900 . no
C13 H13B 0.9900 . no
C14 H14B 0.9900 . no
C14 H14A 0.9900 . no
C15 H15A 0.9900 . no
C15 H15B 0.9900 . no
C16 H16B 0.9900 . no
C16 H16A 0.9900 . no
C17 H17 1.0000 . no
C19 H19 0.9500 . no
C20 H20 0.9500 . no
C22 H22 0.9500 . no
C23 H23 0.9500 . no
C24 H24 0.9500 . no
C25 H25 0.9500 . no
C26 H26 0.9500 . no
C27 C28 1.467(6) . no
C28 H28B 0.9800 . no
C28 H28A 0.9800 . no
C28 H28C 0.9800 . no
C29 C30 1.45(3) . no
C31 C32 1.41(3) . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N N2 0.87 2.36 2.807(3) 112 . yes
N2 H2N N3 0.91 2.37 3.266(4) 166 2_655 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N1 C1 C2 171.58(16) . . no
C17 N1 C1 C16 -65.8(2) . . no
C1 N1 C17 C18 -174.45(16) . . no
C1 N1 C17 C21 -48.9(3) . . no
C3 N2 C2 C1 177.88(18) . . no
C3 N2 C2 C13 -59.2(2) . . no
C2 N2 C3 C4 172.05(18) . . no
C2 N2 C3 C7 -62.9(3) . . no
N1 C1 C2 N2 -59.3(2) . . no
N1 C1 C2 C13 175.88(16) . . no
C16 C1 C2 N2 178.77(18) . . no
C16 C1 C2 C13 53.9(2) . . no
N1 C1 C16 C15 -174.78(17) . . no
C2 C1 C16 C15 -54.1(2) . . no
N2 C2 C13 C14 -175.85(18) . . no
C1 C2 C13 C14 -54.8(2) . . no
N2 C3 C4 C5 -135.0(2) . . no
N2 C3 C4 C6 43.6(3) . . no
C7 C3 C4 C5 101.9(3) . . no
C7 C3 C4 C6 -79.5(3) . . no
N2 C3 C7 C8 -52.1(3) . . no
N2 C3 C7 C12 126.2(2) . . no
C4 C3 C7 C8 70.2(3) . . no
C4 C3 C7 C12 -111.5(2) . . no
C3 C4 C5 C19 179.1(2) . . no
C6 C4 C5 C19 0.4(3) . . no
C3 C4 C6 C20 -179.1(2) . . no
C5 C4 C6 C20 -0.4(3) . . no
C4 C5 C19 C18 -0.8(3) . 2_655 no
C4 C6 C20 C18 0.9(4) . 2_655 no
C3 C7 C8 C9 178.7(2) . . no
C12 C7 C8 C9 0.4(4) . . no
C3 C7 C12 C11 -177.9(2) . . no
C8 C7 C12 C11 0.4(4) . . no
C7 C8 C9 C10 -0.8(4) . . no
C8 C9 C10 C11 0.5(5) . . no
C9 C10 C11 C12 0.3(4) . . no
C10 C11 C12 C7 -0.8(4) . . no
C2 C13 C14 C15 55.4(3) . . no
C13 C14 C15 C16 -54.2(3) . . no
C14 C15 C16 C1 54.1(2) . . no
N1 C17 C18 C19 -129.7(2) . 3_665 no
N1 C17 C18 C20 50.7(3) . 3_665 no
C21 C17 C18 C19 102.2(2) . 3_665 no
C21 C17 C18 C20 -77.4(3) . 3_665 no
N1 C17 C21 C22 -38.9(3) . . no
N1 C17 C21 C26 140.3(3) . . no
C18 C17 C21 C22 87.2(3) . . no
C18 C17 C21 C26 -93.6(3) . . no
C17 C18 C19 C5 -178.4(2) 3_665 3_665 no
C17 C18 C20 C6 178.3(2) 3_665 3_665 no
C17 C21 C22 C23 178.6(3) . . no
C26 C21 C22 C23 -0.7(4) . . no
C17 C21 C26 C25 -179.3(3) . . no
C22 C21 C26 C25 0.0(5) . . no
C21 C22 C23 C24 0.4(5) . . no
C22 C23 C24 C25 0.7(5) . . no
C23 C24 C25 C26 -1.4(5) . . no
C24 C25 C26 C21 1.0(5) . . no
