#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:45:08 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/04/4130462.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_4130462
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         'C26 H32 N2'
_chemical_formula_sum            'C26 H32 N2'
_chemical_formula_weight         372.55
_chemical_melting_point          543.6(5)
_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                102.214(13)
_cell_angle_beta                 102.818(12)
_cell_angle_gamma                96.828(13)
_cell_formula_units_Z            1
_cell_length_a                   7.5541(13)
_cell_length_b                   7.9377(15)
_cell_length_c                   9.1231(15)
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      5.13
_cell_volume                     513.38(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_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 5.000
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6834
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             202.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0958P)²+0.1279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                1585
_reflns_number_total             1803
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja6b03749_si_003.cif
_cod_data_source_block           BDAA7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '270.0-271.0 degC' was
changed to '543.6(5)' -- it was converted from degrees Celsius(C) to
Kelvins(K), the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        513.38(17)
_cod_database_code               4130462
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 0.16527(16) 0.23738(15) 0.34001(13) 0.0181(4) Uani 1.0 2 d .
C1 C 0.25371(19) 0.32772(19) 0.66786(16) 0.0191(4) Uani 1.0 2 d .
C2 C 0.29910(19) 0.3703(2) 0.82599(16) 0.0217(4) Uani 1.0 2 d .
C3 C 0.21811(19) 0.4999(2) 0.90829(16) 0.0211(4) Uani 1.0 2 d .
C4 C 0.09384(19) 0.58184(19) 0.83015(16) 0.0195(4) Uani 1.0 2 d .
C5 C 0.08243(18) 0.37055(18) 0.41750(16) 0.0173(4) Uani 1.0 2 d .
C6 C 0.12509(18) 0.41145(18) 0.58114(16) 0.0173(4) Uani 1.0 2 d .
C7 C 0.04222(18) 0.54223(18) 0.66414(15) 0.0172(4) Uani 1.0 2 d .
C8 C 0.04553(19) 0.06580(19) 0.28159(17) 0.0219(4) Uani 1.0 2 d .
C9 C 0.1355(2) -0.0769(2) 0.20388(18) 0.0262(4) Uani 1.0 2 d .
C10 C 0.3333(2) -0.0813(2) 0.29025(19) 0.0269(4) Uani 1.0 2 d .
C11 C 0.4787(2) 0.0386(2) 0.24934(19) 0.0283(4) Uani 1.0 2 d .
C12 C 0.4786(2) 0.2334(2) 0.29832(19) 0.0270(4) Uani 1.0 2 d .
C13 C 0.2923(2) 0.2902(2) 0.25116(17) 0.0228(4) Uani 1.0 2 d .
H1 H 0.3086 0.2408 0.6142 0.0229 Uiso 1.0 2 calc R
H2 H 0.3851 0.3132 0.8813 0.0260 Uiso 1.0 2 calc R
H3 H 0.2508 0.5294 1.0185 0.0253 Uiso 1.0 2 calc R
H4 H 0.0402 0.6672 0.8871 0.0234 Uiso 1.0 2 calc R
H8A H -0.0667 0.0761 0.2062 0.0262 Uiso 1.0 2 calc R
H8B H 0.0067 0.0307 0.3691 0.0262 Uiso 1.0 2 calc R
H9A H 0.1363 -0.0621 0.0990 0.0314 Uiso 1.0 2 calc R
H9B H 0.0583 -0.1915 0.1910 0.0314 Uiso 1.0 2 calc R
H10A H 0.3455 -0.0457 0.4033 0.0323 Uiso 1.0 2 calc R
H10B H 0.3567 -0.2028 0.2651 0.0323 Uiso 1.0 2 calc R
H11A H 0.6017 0.0161 0.2975 0.0339 Uiso 1.0 2 calc R
H11B H 0.4613 0.0054 0.1356 0.0339 Uiso 1.0 2 calc R
H12A H 0.5669 0.2951 0.2535 0.0324 Uiso 1.0 2 calc R
H12B H 0.5244 0.2721 0.4126 0.0324 Uiso 1.0 2 calc R
H13A H 0.3112 0.4190 0.2676 0.0274 Uiso 1.0 2 calc R
H13B H 0.2365 0.2376 0.1393 0.0274 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
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_1
_geom_angle_site_symmetry_3
C5 N1 C8 113.87(12) yes . .
C5 N1 C13 117.40(12) yes . .
C8 N1 C13 119.05(12) yes . .
C2 C1 C6 121.29(14) yes . .
C1 C2 C3 120.17(15) yes . .
C2 C3 C4 120.43(13) yes . .
C3 C4 C7 121.50(14) yes . .
N1 C5 C6 118.21(13) yes . .
N1 C5 C7 122.15(13) yes . 2_566
C6 C5 C7 119.63(13) yes . 2_566
C1 C6 C5 121.10(14) yes . .
C1 C6 C7 118.68(13) yes . .
C5 C6 C7 120.20(13) yes . .
C4 C7 C5 121.90(14) yes . 2_566
C4 C7 C6 117.92(13) yes . .
C5 C7 C6 120.17(13) yes 2_566 .
N1 C8 C9 113.89(13) yes . .
C8 C9 C10 115.41(12) yes . .
C9 C10 C11 113.09(15) yes . .
C10 C11 C12 116.27(15) yes . .
C11 C12 C13 115.61(12) yes . .
N1 C13 C12 112.06(14) yes . .
C2 C1 H1 119.357 no . .
C6 C1 H1 119.358 no . .
C1 C2 H2 119.916 no . .
C3 C2 H2 119.912 no . .
C2 C3 H3 119.781 no . .
C4 C3 H3 119.785 no . .
C3 C4 H4 119.248 no . .
C7 C4 H4 119.250 no . .
N1 C8 H8A 108.774 no . .
N1 C8 H8B 108.777 no . .
C9 C8 H8A 108.776 no . .
C9 C8 H8B 108.781 no . .
H8A C8 H8B 107.663 no . .
C8 C9 H9A 108.425 no . .
C8 C9 H9B 108.425 no . .
C10 C9 H9A 108.422 no . .
C10 C9 H9B 108.419 no . .
H9A C9 H9B 107.468 no . .
C9 C10 H10A 108.963 no . .
C9 C10 H10B 108.963 no . .
C11 C10 H10A 108.961 no . .
C11 C10 H10B 108.962 no . .
H10A C10 H10B 107.765 no . .
C10 C11 H11A 108.222 no . .
C10 C11 H11B 108.220 no . .
C12 C11 H11A 108.219 no . .
C12 C11 H11B 108.223 no . .
H11A C11 H11B 107.361 no . .
C11 C12 H12A 108.376 no . .
C11 C12 H12B 108.376 no . .
C13 C12 H12A 108.377 no . .
C13 C12 H12B 108.374 no . .
H12A C12 H12B 107.443 no . .
N1 C13 H13A 109.200 no . .
N1 C13 H13B 109.201 no . .
C12 C13 H13A 109.198 no . .
C12 C13 H13B 109.197 no . .
H13A C13 H13B 107.895 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 C5 1.430(2) yes .
N1 C8 1.4640(18) yes .
N1 C13 1.465(3) yes .
C1 C2 1.364(2) yes .
C1 C6 1.431(3) yes .
C2 C3 1.422(3) yes .
C3 C4 1.363(3) yes .
C4 C7 1.432(2) yes .
C5 C6 1.412(2) yes .
C5 C7 1.408(2) yes 2_566
C6 C7 1.441(2) yes .
C8 C9 1.518(3) yes .
C9 C10 1.535(3) yes .
C10 C11 1.528(3) yes .
C11 C12 1.516(3) yes .
C12 C13 1.528(3) 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 .
C13 H13A 0.990 no .
C13 H13B 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 C1 2.8282(19) no .
N1 C4 2.926(2) no 2_566
N1 C10 2.957(3) no .
N1 C11 3.160(3) no .
C1 C4 2.798(3) no .
C1 C8 3.589(2) no .
C2 C7 2.832(3) no .
C3 C6 2.821(2) no .
C4 C8 3.377(3) no 2_566
C4 C13 3.186(3) no 2_566
C5 C5 2.859(2) no 2_566
C6 C6 2.830(3) no 2_566
C6 C8 3.326(2) no .
C6 C13 3.512(3) no .
C7 C7 2.833(2) no 2_566
C7 C8 3.217(3) no 2_566
C7 C13 3.159(3) no 2_566
C8 C11 3.377(3) no .
C8 C12 3.340(3) no .
C9 C12 3.181(3) no .
C9 C13 2.915(3) no .
C10 C13 3.087(3) no .
N1 H1 2.4889 no .
N1 H4 2.6062 no 2_566
N1 H9A 2.8257 no .
N1 H9B 3.3154 no .
N1 H10A 2.8575 no .
N1 H12A 3.3050 no .
N1 H12B 2.6118 no .
C1 H3 3.2660 no .
C1 H8B 3.2325 no .
C1 H12B 3.4193 no .
C2 H4 3.2730 no .
C3 H1 3.2720 no .
C4 H2 3.2685 no .
C4 H8A 2.8297 no 2_566
C4 H13A 2.9901 no 2_566
C4 H13B 3.0575 no 2_566
C5 H1 2.6536 no .
C5 H4 2.6662 no 2_566
C5 H8A 2.6368 no .
C5 H8B 2.6112 no .
C5 H12B 3.5257 no .
C5 H13A 2.4739 no .
C5 H13B 3.0624 no .
C6 H2 3.2931 no .
C6 H4 3.3209 no .
C6 H8B 3.1295 no .
C6 H13A 3.4644 no .
C7 H1 3.3275 no .
C7 H3 3.2953 no .
C7 H8A 2.9776 no 2_566
C7 H8B 3.5221 no 2_566
C7 H13A 2.9094 no 2_566
C7 H13B 3.4535 no 2_566
C8 H1 3.1578 no .
C8 H4 2.9229 no 2_566
C8 H10A 2.6322 no .
C8 H10B 3.3626 no .
C8 H13A 3.2914 no .
C8 H13B 2.5955 no .
C9 H11A 3.3852 no .
C9 H11B 2.7103 no .
C9 H13B 2.7436 no .
C10 H1 3.5308 no .
C10 H8A 3.3987 no .
C10 H8B 2.9038 no .
C10 H12A 3.4037 no .
C10 H12B 2.8629 no .
C10 H13B 3.2100 no .
C11 H9A 2.5845 no .
C11 H9B 3.3406 no .
C11 H13A 3.3964 no .
C11 H13B 2.7191 no .
C12 H1 3.3985 no .
C12 H9A 3.1877 no .
C12 H10A 2.7629 no .
C12 H10B 3.4066 no .
C13 H1 3.3942 no .
C13 H4 2.6440 no 2_566
C13 H8A 2.9196 no .
C13 H8B 3.3115 no .
C13 H9A 2.8250 no .
C13 H10A 3.2818 no .
C13 H11A 3.3962 no .
C13 H11B 2.8510 no .
H1 H2 2.3033 no .
H1 H8B 2.8703 no .
H1 H10A 2.7369 no .
H1 H12B 2.7445 no .
H2 H3 2.3677 no .
H3 H4 2.2990 no .
H4 H8A 2.3724 no 2_566
H4 H9A 3.5381 no 2_566
H4 H13A 2.6468 no 2_566
H4 H13B 2.2865 no 2_566
H8A H9A 2.2632 no .
H8A H9B 2.4155 no .
H8A H10A 3.5822 no .
H8A H13A 3.5597 no .
H8A H13B 2.7411 no .
H8B H9A 2.8371 no .
H8B H9B 2.2662 no .
H8B H10A 2.6668 no .
H8B H10B 3.5862 no .
H8B H13B 3.5356 no .
H9A H10A 2.8417 no .
H9A H10B 2.5214 no .
H9A H11A 3.4938 no .
H9A H11B 2.3823 no .
H9A H13B 2.3331 no .
H9B H10A 2.5271 no .
H9B H10B 2.2230 no .
H9B H11B 3.4428 no .
H10A H11A 2.3919 no .
H10A H11B 2.8602 no .
H10A H12B 2.6922 no .
H10B H11A 2.3041 no .
H10B H11B 2.3843 no .
H11A H12A 2.3668 no .
H11A H12B 2.2857 no .
H11B H12A 2.2843 no .
H11B H12B 2.8389 no .
H11B H13B 2.6507 no .
H12A H13A 2.2853 no .
H12A H13B 2.4287 no .
H12B H13A 2.4199 no .
H12B H13B 2.8608 no .
C1 H8B 3.1692 no 2_556
C1 H9B 3.1167 no 2_556
C1 H10B 3.1891 no 2_656
C1 H11A 3.1084 no 2_656
C1 H12A 3.0016 no 2_666
C1 H13A 3.5012 no 2_666
C2 H2 3.4703 no 2_667
C2 H3 3.3082 no 2_667
C2 H8B 3.5585 no 2_556
C2 H9B 2.8529 no 2_556
C2 H10B 3.2453 no 2_656
C2 H11A 3.2707 no 2_656
C2 H12A 3.0177 no 2_666
C2 H13A 3.5691 no 2_666
C2 H13B 3.3556 no 1_556
C3 H2 3.1712 no 2_667
C3 H4 3.3318 no 2_567
C3 H9B 2.8599 no 2_556
C3 H10B 3.4514 no 1_566
C3 H12A 2.9861 no 2_666
C3 H13A 3.4095 no 1_556
C3 H13B 3.2543 no 1_556
C4 H3 3.3215 no 2_567
C4 H9A 3.2572 no 1_566
C4 H9B 3.4851 no 1_566
C4 H9B 3.1240 no 2_556
C4 H12A 2.9482 no 2_666
C6 H9B 3.3952 no 2_556
C6 H12A 2.9634 no 2_666
C6 H12B 3.4079 no 2_666
C7 H9B 3.4018 no 2_556
C7 H12A 2.9408 no 2_666
C8 H8B 3.5236 no 2_556
C8 H9A 3.4310 no 2_555
C8 H11A 3.3680 no 1_455
C9 H3 3.5289 no 1_544
C9 H4 3.0404 no 1_544
C9 H9A 3.5176 no 2_555
C9 H13B 3.5887 no 2_555
C10 H1 3.1493 no 2_656
C10 H2 3.3999 no 2_656
C10 H3 3.4206 no 1_544
C10 H10A 3.1523 no 2_656
C10 H11A 3.5985 no 2_656
C10 H12B 3.4107 no 2_656
C11 H1 3.1899 no 2_656
C11 H2 3.1779 no 2_656
C11 H8A 3.5279 no 1_655
C11 H10A 3.1382 no 2_656
C11 H11B 3.5892 no 2_655
C12 H10A 3.4606 no 2_656
C13 H3 3.1250 no 1_554
H1 C10 3.1493 no 2_656
H1 C11 3.1899 no 2_656
H1 H8B 3.0683 no 2_556
H1 H10A 3.2083 no 2_656
H1 H10B 2.6044 no 2_656
H1 H11A 2.4589 no 2_656
H1 H12A 3.5645 no 2_666
H1 H13A 3.5006 no 2_666
H2 C2 3.4703 no 2_667
H2 C3 3.1712 no 2_667
H2 C10 3.3999 no 2_656
H2 C11 3.1779 no 2_656
H2 H2 3.2993 no 2_667
H2 H3 2.7468 no 2_667
H2 H8A 3.5084 no 2_556
H2 H9B 3.2509 no 2_556
H2 H10B 2.7252 no 2_656
H2 H11A 2.7995 no 2_656
H2 H11B 2.8949 no 2_656
H2 H12A 3.4091 no 1_556
H2 H12A 3.5857 no 2_666
H2 H13B 2.9614 no 1_556
H3 C2 3.3082 no 2_667
H3 C4 3.3215 no 2_567
H3 C9 3.5289 no 1_566
H3 C10 3.4206 no 1_566
H3 C13 3.1250 no 1_556
H3 H2 2.7468 no 2_667
H3 H4 2.9339 no 2_567
H3 H9A 3.4269 no 1_566
H3 H9B 3.1312 no 1_566
H3 H9B 3.2653 no 2_556
H3 H10B 2.6445 no 1_566
H3 H12A 3.5373 no 2_666
H3 H13A 2.5729 no 1_556
H3 H13B 2.7693 no 1_556
H4 C3 3.3318 no 2_567
H4 C9 3.0404 no 1_566
H4 H3 2.9339 no 2_567
H4 H9A 2.4760 no 1_566
H4 H9B 2.7283 no 1_566
H4 H10B 3.5949 no 1_566
H4 H12A 3.4902 no 2_666
H8A C11 3.5279 no 1_455
H8A H2 3.5084 no 2_556
H8A H9A 2.6915 no 2_555
H8A H11A 2.8295 no 1_455
H8A H11B 3.4341 no 1_455
H8A H12A 3.4965 no 1_455
H8A H13B 3.4504 no 2_555
H8B C1 3.1692 no 2_556
H8B C2 3.5585 no 2_556
H8B C8 3.5236 no 2_556
H8B H1 3.0683 no 2_556
H8B H8B 2.5571 no 2_556
H8B H11A 2.9658 no 1_455
H9A C4 3.2572 no 1_544
H9A C8 3.4310 no 2_555
H9A C9 3.5176 no 2_555
H9A H3 3.4269 no 1_544
H9A H4 2.4760 no 1_544
H9A H8A 2.6915 no 2_555
H9A H9A 2.8384 no 2_555
H9A H13B 3.1089 no 2_555
H9B C1 3.1167 no 2_556
H9B C2 2.8529 no 2_556
H9B C3 2.8599 no 2_556
H9B C4 3.4851 no 1_544
H9B C4 3.1240 no 2_556
H9B C6 3.3952 no 2_556
H9B C7 3.4018 no 2_556
H9B H2 3.2509 no 2_556
H9B H3 3.1312 no 1_544
H9B H3 3.2653 no 2_556
H9B H4 2.7283 no 1_544
H9B H13B 3.2461 no 2_555
H10A C10 3.1523 no 2_656
H10A C11 3.1382 no 2_656
H10A C12 3.4606 no 2_656
H10A H1 3.2083 no 2_656
H10A H10A 2.5133 no 2_656
H10A H10B 3.3920 no 2_656
H10A H11A 2.6245 no 2_656
H10A H12B 2.8251 no 2_656
H10B C1 3.1891 no 2_656
H10B C2 3.2453 no 2_656
H10B C3 3.4514 no 1_544
H10B H1 2.6044 no 2_656
H10B H2 2.7252 no 2_656
H10B H3 2.6445 no 1_544
H10B H4 3.5949 no 1_544
H10B H10A 3.3920 no 2_656
H10B H12B 3.0635 no 2_656
H10B H13A 2.9858 no 1_545
H11A C1 3.1084 no 2_656
H11A C2 3.2707 no 2_656
H11A C8 3.3680 no 1_655
H11A C10 3.5985 no 2_656
H11A H1 2.4589 no 2_656
H11A H2 2.7995 no 2_656
H11A H8A 2.8295 no 1_655
H11A H8B 2.9658 no 1_655
H11A H10A 2.6245 no 2_656
H11B C11 3.5892 no 2_655
H11B H2 2.8949 no 2_656
H11B H8A 3.4341 no 1_655
H11B H11B 2.6512 no 2_655
H12A C1 3.0016 no 2_666
H12A C2 3.0177 no 2_666
H12A C3 2.9861 no 2_666
H12A C4 2.9482 no 2_666
H12A C6 2.9634 no 2_666
H12A C7 2.9408 no 2_666
H12A H1 3.5645 no 2_666
H12A H2 3.4091 no 1_554
H12A H2 3.5857 no 2_666
H12A H3 3.5373 no 2_666
H12A H4 3.4902 no 2_666
H12A H8A 3.4965 no 1_655
H12B C6 3.4079 no 2_666
H12B C10 3.4107 no 2_656
H12B H10A 2.8251 no 2_656
H12B H10B 3.0635 no 2_656
H12B H13A 3.2723 no 2_666
H13A C1 3.5012 no 2_666
H13A C2 3.5691 no 2_666
H13A C3 3.4095 no 1_554
H13A H1 3.5006 no 2_666
H13A H3 2.5729 no 1_554
H13A H10B 2.9858 no 1_565
H13A H12B 3.2723 no 2_666
H13B C2 3.3556 no 1_554
H13B C3 3.2543 no 1_554
H13B C9 3.5887 no 2_555
H13B H2 2.9614 no 1_554
H13B H3 2.7693 no 1_554
H13B H8A 3.4504 no 2_555
H13B H9A 3.1089 no 2_555
H13B H9B 3.2461 no 2_555
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_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C8 C9 -178.16(11) no . . .
C8 N1 C5 C6 98.36(13) no . . .
C8 N1 C5 C7 -80.11(17) no . . 2_566
C5 N1 C13 C12 126.74(11) no . . .
C13 N1 C5 C6 -115.80(13) no . . .
C13 N1 C5 C7 65.73(15) no . . 2_566
C8 N1 C13 C12 -89.23(13) no . . .
C13 N1 C8 C9 36.61(18) no . . .
C2 C1 C6 C5 178.18(13) no . . .
C2 C1 C6 C7 -0.4(2) no . . .
C6 C1 C2 C3 0.1(3) no . . .
C1 C2 C3 C4 0.4(3) no . . .
C2 C3 C4 C7 -0.6(3) no . . .
C3 C4 C7 C5 -178.34(13) no . . 2_566
C3 C4 C7 C6 0.4(2) no . . .
N1 C5 C6 C1 2.66(19) no . . .
N1 C5 C6 C7 -178.79(11) no . . .
N1 C5 C7 C4 0.1(2) no . 2_566 2_566
N1 C5 C7 C6 178.73(11) no . 2_566 2_566
C6 C5 C7 C4 -178.39(12) no . 2_566 2_566
C6 C5 C7 C6 0.3(2) no . 2_566 2_566
C7 C5 C6 C1 -178.83(11) no 2_566 . .
C7 C5 C6 C7 -0.3(2) no 2_566 . .
C1 C6 C7 C4 0.14(19) no . . .
C1 C6 C7 C5 178.87(12) no . . 2_566
C5 C6 C7 C4 -178.44(11) no . . .
C5 C6 C7 C5 0.3(2) no . . 2_566
N1 C8 C9 C10 44.73(19) no . . .
C8 C9 C10 C11 -86.93(17) no . . .
C9 C10 C11 C12 65.91(16) no . . .
C10 C11 C12 C13 -50.80(19) no . . .
C11 C12 C13 N1 71.14(17) no . . .
