#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:44:51 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/04/4130461.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_4130461
loop_
_publ_author_name
'Sasaki, Shunsuke'
'Suzuki, Satoshi'
'Sameera, W. M. C.'
'Igawa, Kazunobu'
'Morokuma, Keiji'
'Konishi, Gen-Ichi'
_publ_section_title
;
 Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple
 Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8194
_journal_page_last               8206
_journal_paper_doi               10.1021/jacs.6b03749
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C24 H28 N2'
_chemical_formula_sum            'C24 H28 N2'
_chemical_formula_weight         344.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                101.595(6)
_cell_angle_beta                 103.106(5)
_cell_angle_gamma                99.662(4)
_cell_formula_units_Z            1
_cell_length_a                   7.388(2)
_cell_length_b                   7.625(2)
_cell_length_c                   9.047(3)
_cell_measurement_reflns_used    1447
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.19
_cell_volume                     473.9(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7618
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             186.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1300P)²+0.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                1890
_reflns_number_total             2156
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja6b03749_si_002.cif
_cod_data_source_block           910BPA
_cod_original_cell_volume        473.9(3)
_cod_database_code               4130461
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
N1 N 0.1878(3) 0.2403(2) 0.86069(18) 0.0181(4) Uani 1.0 2 d .
C1 C 0.2932(3) 0.3881(3) 1.3463(3) 0.0223(5) Uani 1.0 2 d .
C2 C 0.2063(3) 0.5209(3) 1.4196(3) 0.0217(5) Uani 1.0 2 d .
C3 C 0.0838(3) 0.5994(3) 1.3330(2) 0.0197(5) Uani 1.0 2 d .
C4 C 0.2552(3) 0.3397(3) 1.1874(3) 0.0199(5) Uani 1.0 2 d .
C5 C 0.1277(3) 0.4190(3) 1.0911(2) 0.0176(5) Uani 1.0 2 d .
C6 C 0.0368(3) 0.5513(3) 1.1651(2) 0.0169(5) Uani 1.0 2 d .
C7 C 0.0907(3) 0.3697(3) 0.9263(2) 0.0174(5) Uani 1.0 2 d .
C8 C 0.3331(3) 0.3065(3) 0.7876(3) 0.0271(5) Uani 1.0 2 d .
C9 C 0.4720(3) 0.1819(3) 0.7832(3) 0.0317(6) Uani 1.0 2 d .
C10 C 0.3683(3) -0.0166(3) 0.7065(3) 0.0305(6) Uani 1.0 2 d .
C11 C 0.2121(4) -0.0779(3) 0.7812(3) 0.0348(6) Uani 1.0 2 d .
C12 C 0.0799(3) 0.0531(3) 0.7868(3) 0.0287(5) Uani 1.0 2 d .
H1 H 0.3778 0.3332 1.4082 0.0268 Uiso 1.0 2 calc R
H2 H 0.2344 0.5552 1.5307 0.0261 Uiso 1.0 2 calc R
H3 H 0.0280 0.6883 1.3847 0.0237 Uiso 1.0 2 calc R
H4 H 0.3146 0.2513 1.1395 0.0239 Uiso 1.0 2 calc R
H8A H 0.4028 0.4326 0.8474 0.0325 Uiso 1.0 2 calc R
H8B H 0.2716 0.3110 0.6796 0.0325 Uiso 1.0 2 calc R
H9A H 0.5468 0.1916 0.8913 0.0380 Uiso 1.0 2 calc R
H9B H 0.5619 0.2219 0.7240 0.0380 Uiso 1.0 2 calc R
H10A H 0.4607 -0.0965 0.7163 0.0366 Uiso 1.0 2 calc R
H10B H 0.3115 -0.0300 0.5935 0.0366 Uiso 1.0 2 calc R
H11A H 0.1377 -0.2021 0.7206 0.0418 Uiso 1.0 2 calc R
H11B H 0.2707 -0.0852 0.8891 0.0418 Uiso 1.0 2 calc R
H12A H 0.0058 0.0459 0.6790 0.0344 Uiso 1.0 2 calc R
H12B H -0.0111 0.0173 0.8465 0.0344 Uiso 1.0 2 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_3
C7 N1 C8 117.63(16) yes .
C7 N1 C12 117.92(16) yes .
C8 N1 C12 114.83(17) yes .
C2 C1 C4 119.94(19) yes .
C1 C2 C3 120.79(18) yes .
C2 C3 C6 121.49(19) yes .
C1 C4 C5 121.35(19) yes .
C4 C5 C6 118.79(17) yes .
C4 C5 C7 121.05(18) yes .
C6 C5 C7 120.17(17) yes .
C3 C6 C5 117.63(17) yes .
C3 C6 C7 122.18(18) yes 2_567
C5 C6 C7 120.18(17) yes 2_567
N1 C7 C5 117.31(17) yes .
N1 C7 C6 123.05(17) yes 2_567
C5 C7 C6 119.65(18) yes 2_567
N1 C8 C9 110.59(19) yes .
C8 C9 C10 111.12(17) yes .
C9 C10 C11 111.5(2) yes .
C10 C11 C12 111.5(2) yes .
N1 C12 C11 110.55(17) yes .
C2 C1 H1 120.027 no .
C4 C1 H1 120.033 no .
C1 C2 H2 119.608 no .
C3 C2 H2 119.601 no .
C2 C3 H3 119.253 no .
C6 C3 H3 119.261 no .
C1 C4 H4 119.324 no .
C5 C4 H4 119.326 no .
N1 C8 H8A 109.535 no .
N1 C8 H8B 109.533 no .
C9 C8 H8A 109.530 no .
C9 C8 H8B 109.524 no .
H8A C8 H8B 108.089 no .
C8 C9 H9A 109.411 no .
C8 C9 H9B 109.412 no .
C10 C9 H9A 109.408 no .
C10 C9 H9B 109.410 no .
H9A C9 H9B 108.020 no .
C9 C10 H10A 109.326 no .
C9 C10 H10B 109.324 no .
C11 C10 H10A 109.322 no .
C11 C10 H10B 109.325 no .
H10A C10 H10B 107.970 no .
C10 C11 H11A 109.314 no .
C10 C11 H11B 109.316 no .
C12 C11 H11A 109.313 no .
C12 C11 H11B 109.316 no .
H11A C11 H11B 107.962 no .
N1 C12 H12A 109.540 no .
N1 C12 H12B 109.538 no .
C11 C12 H12A 109.540 no .
C11 C12 H12B 109.538 no .
H12A C12 H12B 108.097 no .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
N1 C7 1.427(3) yes .
N1 C8 1.455(3) yes .
N1 C12 1.454(3) yes .
C1 C2 1.421(3) yes .
C1 C4 1.360(3) yes .
C2 C3 1.356(3) yes .
C3 C6 1.434(3) yes .
C4 C5 1.429(3) yes .
C5 C6 1.441(3) yes .
C5 C7 1.412(3) yes .
C6 C7 1.404(3) yes 2_567
C8 C9 1.512(4) yes .
C9 C10 1.519(3) yes .
C10 C11 1.519(4) yes .
C11 C12 1.511(4) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C8 H8A 0.990 no .
C8 H8B 0.990 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.990 no .
C12 H12B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N1 C3 2.946(3) no 2_567
N1 C4 2.805(3) no .
N1 C10 2.860(3) no .
C1 C6 2.833(3) no .
C2 C5 2.813(3) no .
C3 C4 2.794(3) no .
C3 C8 3.275(3) no 2_567
C3 C12 3.361(4) no 2_567
C5 C5 2.827(3) no 2_567
C5 C8 3.458(4) no .
C5 C12 3.410(3) no .
C6 C6 2.831(3) no 2_567
C6 C8 3.189(3) no 2_567
C6 C12 3.248(3) no 2_567
C7 C7 2.856(3) no 2_567
C8 C11 2.902(3) no .
C9 C12 2.908(4) no .
C1 C1 3.531(3) no 2_668
C2 C3 3.576(4) no 2_568
C3 C2 3.576(4) no 2_568
N1 H3 2.6341 no 2_567
N1 H4 2.4625 no .
N1 H9A 2.6993 no .
N1 H9B 3.2860 no .
N1 H10B 3.2495 no .
N1 H11A 3.2822 no .
N1 H11B 2.7009 no .
C1 H3 3.2699 no .
C2 H4 3.2658 no .
C3 H1 3.2653 no .
C3 H8A 3.5400 no 2_567
C3 H8B 2.8063 no 2_567
C3 H12A 2.9070 no 2_567
C4 H2 3.2585 no .
C4 H12B 3.4645 no .
C5 H1 3.2905 no .
C5 H3 3.3190 no .
C5 H8A 3.3251 no .
C5 H12B 3.2439 no .
C6 H2 3.2902 no .
C6 H4 3.3275 no .
C6 H8A 3.2480 no 2_567
C6 H8B 3.1518 no 2_567
C6 H12A 3.2103 no 2_567
C6 H12B 3.3484 no 2_567
C7 H3 2.6703 no 2_567
C7 H4 2.6508 no .
C7 H8A 2.5631 no .
C7 H8B 2.8501 no .
C7 H12A 2.8490 no .
C7 H12B 2.5699 no .
C8 H3 2.7789 no 2_567
C8 H4 3.3238 no .
C8 H10A 3.3467 no .
C8 H10B 2.7602 no .
C8 H11B 3.2871 no .
C8 H12A 2.6993 no .
C8 H12B 3.2891 no .
C9 H11A 3.3564 no .
C9 H11B 2.7728 no .
C9 H12A 3.2806 no .
C10 H8A 3.3501 no .
C10 H8B 2.7514 no .
C10 H12A 2.7631 no .
C10 H12B 3.3536 no .
C11 H4 3.5153 no .
C11 H8B 3.2669 no .
C11 H9A 2.7717 no .
C11 H9B 3.3572 no .
C12 H3 2.8512 no 2_567
C12 H4 3.1851 no .
C12 H8A 3.2889 no .
C12 H8B 2.6963 no .
C12 H9A 3.2870 no .
C12 H10A 3.3501 no .
C12 H10B 2.7685 no .
H1 H2 2.3656 no .
H1 H4 2.3008 no .
H2 H3 2.2899 no .
H3 H8A 3.2545 no 2_567
H3 H8B 2.1585 no 2_567
H3 H12A 2.2532 no 2_567
H3 H12B 3.3611 no 2_567
H4 H8A 3.3567 no .
H4 H9A 3.1287 no .
H4 H11B 2.9786 no .
H4 H12B 3.1247 no .
H8A H9A 2.3289 no .
H8A H9B 2.3911 no .
H8A H12A 3.5890 no .
H8B H9A 2.8612 no .
H8B H9B 2.3300 no .
H8B H10B 2.6460 no .
H8B H12A 2.5693 no .
H8B H12B 3.5888 no .
H9A H10A 2.3269 no .
H9A H10B 2.8631 no .
H9A H11B 2.6706 no .
H9B H10A 2.3995 no .
H9B H10B 2.3260 no .
H10A H11A 2.3989 no .
H10A H11B 2.3241 no .
H10B H11A 2.3242 no .
H10B H11B 2.8621 no .
H10B H12A 2.6623 no .
H11A H12A 2.3248 no .
H11A H12B 2.3921 no .
H11B H12A 2.8589 no .
H11B H12B 2.3226 no .
C1 H1 3.0454 no 2_668
C1 H2 3.3383 no 2_668
C1 H8A 3.4203 no 2_667
C1 H8B 3.2189 no 1_556
C1 H9B 3.2234 no 2_667
C1 H10A 3.1440 no 2_657
C1 H11A 3.1272 no 2_557
C1 H12A 3.5912 no 2_557
C1 H12B 3.3110 no 2_557
C2 H1 3.0145 no 2_668
C2 H2 3.3575 no 2_568
C2 H3 3.2048 no 2_568
C2 H8B 3.0956 no 1_556
C2 H9B 3.0611 no 2_667
C2 H10A 3.4597 no 1_566
C2 H10B 3.3447 no 1_566
C2 H11A 3.2868 no 1_566
C2 H11A 3.0336 no 2_557
C3 H2 3.0669 no 2_568
C3 H9B 2.9441 no 2_667
C3 H10B 3.2089 no 1_566
C3 H11A 3.4315 no 1_566
C3 H11A 3.0783 no 2_557
C4 H8A 2.9336 no 2_667
C4 H9B 3.2492 no 2_667
C4 H10A 3.1186 no 2_657
C4 H11A 3.2624 no 2_557
C4 H12B 2.9187 no 2_557
C5 H8A 3.3430 no 2_667
C5 H9A 3.4441 no 2_667
C5 H9B 3.1408 no 2_667
C5 H11A 3.3229 no 2_557
C5 H12B 3.4839 no 2_557
C6 H9A 3.5575 no 2_667
C6 H9B 3.0029 no 2_667
C6 H11A 3.2217 no 2_557
C8 H1 3.5646 no 1_554
C8 H2 3.3160 no 1_554
C8 H8A 3.4356 no 2_667
C9 H11B 3.4270 no 2_657
C10 H1 3.4380 no 2_657
C10 H2 3.2070 no 1_544
C10 H3 3.4654 no 1_544
C10 H4 3.4006 no 2_657
C11 H2 3.2812 no 1_544
C11 H3 3.5073 no 1_544
C11 H9A 3.4435 no 2_657
C12 H12B 3.5971 no 2_557
H1 C1 3.0454 no 2_668
H1 C2 3.0145 no 2_668
H1 C8 3.5646 no 1_556
H1 C10 3.4380 no 2_657
H1 H1 2.8082 no 2_668
H1 H2 2.7408 no 2_668
H1 H8B 2.7692 no 1_556
H1 H9B 3.2145 no 1_556
H1 H10A 2.5422 no 2_657
H1 H10B 3.5365 no 1_556
H1 H10B 3.5204 no 2_657
H1 H12A 3.5115 no 2_557
H1 H12B 3.4721 no 2_557
H2 C1 3.3383 no 2_668
H2 C2 3.3575 no 2_568
H2 C3 3.0669 no 2_568
H2 C8 3.3160 no 1_556
H2 C10 3.2070 no 1_566
H2 C11 3.2812 no 1_566
H2 H1 2.7408 no 2_668
H2 H2 3.3120 no 2_568
H2 H3 2.7970 no 2_568
H2 H8A 3.2372 no 1_556
H2 H8B 2.5236 no 1_556
H2 H9B 3.5708 no 2_667
H2 H10A 2.8483 no 1_566
H2 H10B 3.0290 no 1_566
H2 H11A 2.5705 no 1_566
H2 H11A 3.4917 no 2_557
H3 C2 3.2048 no 2_568
H3 C10 3.4654 no 1_566
H3 C11 3.5073 no 1_566
H3 H2 2.7970 no 2_568
H3 H9B 3.3973 no 2_667
H3 H10B 2.7631 no 1_566
H3 H11A 2.8676 no 1_566
H3 H11A 3.5601 no 2_557
H3 H12A 3.4615 no 1_566
H4 C10 3.4006 no 2_657
H4 H8A 2.8749 no 2_667
H4 H10A 2.4788 no 2_657
H4 H11B 3.5478 no 2_657
H4 H12B 2.8159 no 2_557
H8A C1 3.4203 no 2_667
H8A C4 2.9336 no 2_667
H8A C5 3.3430 no 2_667
H8A C8 3.4356 no 2_667
H8A H2 3.2372 no 1_554
H8A H4 2.8749 no 2_667
H8A H8A 2.7039 no 2_667
H8A H9A 3.2334 no 2_667
H8B C1 3.2189 no 1_554
H8B C2 3.0956 no 1_554
H8B H1 2.7692 no 1_554
H8B H2 2.5236 no 1_554
H9A C5 3.4441 no 2_667
H9A C6 3.5575 no 2_667
H9A C11 3.4435 no 2_657
H9A H8A 3.2334 no 2_667
H9A H11B 2.4951 no 2_657
H9B C1 3.2234 no 2_667
H9B C2 3.0611 no 2_667
H9B C3 2.9441 no 2_667
H9B C4 3.2492 no 2_667
H9B C5 3.1408 no 2_667
H9B C6 3.0029 no 2_667
H9B H1 3.2145 no 1_554
H9B H2 3.5708 no 2_667
H9B H3 3.3973 no 2_667
H9B H10B 3.3544 no 2_656
H10A C1 3.1440 no 2_657
H10A C2 3.4597 no 1_544
H10A C4 3.1186 no 2_657
H10A H1 2.5422 no 2_657
H10A H2 2.8483 no 1_544
H10A H4 2.4788 no 2_657
H10A H11B 3.5325 no 2_657
H10B C2 3.3447 no 1_544
H10B C3 3.2089 no 1_544
H10B H1 3.5365 no 1_554
H10B H1 3.5204 no 2_657
H10B H2 3.0290 no 1_544
H10B H3 2.7631 no 1_544
H10B H9B 3.3544 no 2_656
H10B H10B 3.5841 no 2_656
H10B H12A 2.9585 no 2_556
H11A C1 3.1272 no 2_557
H11A C2 3.2868 no 1_544
H11A C2 3.0336 no 2_557
H11A C3 3.4315 no 1_544
H11A C3 3.0783 no 2_557
H11A C4 3.2624 no 2_557
H11A C5 3.3229 no 2_557
H11A C6 3.2217 no 2_557
H11A H2 2.5705 no 1_544
H11A H2 3.4917 no 2_557
H11A H3 2.8676 no 1_544
H11A H3 3.5601 no 2_557
H11B C9 3.4270 no 2_657
H11B H4 3.5478 no 2_657
H11B H9A 2.4951 no 2_657
H11B H10A 3.5325 no 2_657
H11B H11B 3.4033 no 2_657
H11B H12B 3.4042 no 2_557
H12A C1 3.5912 no 2_557
H12A H1 3.5115 no 2_557
H12A H3 3.4615 no 1_544
H12A H10B 2.9585 no 2_556
H12A H12A 3.1516 no 2_556
H12B C1 3.3110 no 2_557
H12B C4 2.9187 no 2_557
H12B C5 3.4839 no 2_557
H12B C12 3.5971 no 2_557
H12B H1 3.4721 no 2_557
H12B H4 2.8159 no 2_557
H12B H11B 3.4042 no 2_557
H12B H12B 2.8125 no 2_557
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
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 N1 C8 C9 157.46(13) no . .
C8 N1 C7 C5 -110.98(18) no . .
C8 N1 C7 C6 68.68(19) no . 2_567
C7 N1 C12 C11 -158.02(16) no . .
C12 N1 C7 C5 104.55(18) no . .
C12 N1 C7 C6 -75.8(3) no . 2_567
C8 N1 C12 C11 56.5(3) no . .
C12 N1 C8 C9 -57.0(2) no . .
C2 C1 C4 C5 -0.4(3) no . .
C4 C1 C2 C3 0.6(3) no . .
C1 C2 C3 C6 0.3(3) no . .
C2 C3 C6 C5 -1.3(3) no . .
C2 C3 C6 C7 179.56(16) no . 2_567
C1 C4 C5 C6 -0.7(3) no . .
C1 C4 C5 C7 179.21(16) no . .
C4 C5 C6 C3 1.5(3) no . .
C4 C5 C6 C7 -179.34(14) no . 2_567
C4 C5 C7 N1 -1.0(3) no . .
C4 C5 C7 C6 179.35(15) no . 2_567
C6 C5 C7 N1 178.94(14) no . .
C6 C5 C7 C6 -0.7(3) no . 2_567
C7 C5 C6 C3 -178.39(14) no . .
C7 C5 C6 C7 0.7(3) no . 2_567
C3 C6 C7 N1 -2.0(3) no 2_567 2_567
C3 C6 C7 C5 178.35(15) no 2_567 2_567
C5 C6 C7 N1 178.92(14) no 2_567 2_567
C5 C6 C7 C5 -0.7(3) no 2_567 2_567
N1 C8 C9 C10 53.6(3) no . .
C8 C9 C10 C11 -52.4(3) no . .
C9 C10 C11 C12 52.2(3) no . .
C10 C11 C12 N1 -52.9(3) no . .
