#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112189.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_7112189
loop_
_publ_author_name
'Takashi Takeda'
'Yasuto Uchimura'
'Hidetoshi Kawai'
'Ryo Katoono'
'Kenshu Fujiwara'
'Takanori Suzuki'
_publ_section_title
;
 Preparation and structure of acenaphthylene-1,2-diyldi(9-acridine)
 derivatives with a long C[double bond, length as m-dash]C bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              3924
_journal_paper_doi               10.1039/C3CC49573F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C39 H26 N2'
_chemical_formula_sum            'C39 H26 N2'
_chemical_formula_weight         522.65
_space_group_IT_number           2
_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                97.950(6)
_cell_angle_beta                 111.742(10)
_cell_angle_gamma                95.696(8)
_cell_formula_units_Z            2
_cell_length_a                   9.848(6)
_cell_length_b                   11.966(6)
_cell_length_c                   12.247(7)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.07
_cell_volume                     1309.8(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10700
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4782
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2476
_reflns_number_total             4785
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3cc49573f.txt
_cod_data_source_block           '_051104tt'
_cod_original_cell_volume        1309.7(12)
_cod_database_code               7112189
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
N(1) N 1.0981(3) 0.75209(19) 0.3802(2) 0.0350(8) Uani 1.0 2 d
N(2) N 0.6851(3) 0.8724(2) 0.3031(2) 0.0416(8) Uani 1.0 2 d
C(1) C 0.8147(3) 0.6863(3) -0.0844(3) 0.0290(9) Uani 1.0 2 d
C(2) C 0.9224(4) 0.6295(3) -0.0989(3) 0.0384(10) Uani 1.0 2 d
C(3) C 0.9074(4) 0.5821(3) -0.2169(4) 0.0475(12) Uani 1.0 2 d
C(4) C 0.7873(4) 0.5914(3) -0.3169(3) 0.0453(12) Uani 1.0 2 d
C(5) C 0.6721(4) 0.6489(3) -0.3043(3) 0.0378(10) Uani 1.0 2 d
C(6) C 0.5384(4) 0.6665(3) -0.3951(3) 0.0447(11) Uani 1.0 2 d
C(7) C 0.4423(4) 0.7274(3) -0.3653(3) 0.0415(10) Uani 1.0 2 d
C(8) C 0.4689(4) 0.7752(3) -0.2442(3) 0.0356(10) Uani 1.0 2 d
C(9) C 0.5947(3) 0.7584(3) -0.1553(3) 0.0291(9) Uani 1.0 2 d
C(10) C 0.6924(3) 0.6956(3) -0.1873(3) 0.0296(9) Uani 1.0 2 d
C(11) C 0.7912(3) 0.7472(3) 0.0185(3) 0.0264(8) Uani 1.0 2 d
C(12) C 0.6617(3) 0.7902(3) -0.0231(3) 0.0276(9) Uani 1.0 2 d
C(13) C 0.8941(3) 0.7518(2) 0.1436(3) 0.0253(8) Uani 1.0 2 d
C(14) C 1.0278(3) 0.8282(3) 0.1947(3) 0.0278(9) Uani 1.0 2 d
C(15) C 1.0695(4) 0.9110(3) 0.1349(3) 0.0356(10) Uani 1.0 2 d
C(16) C 1.1992(4) 0.9846(3) 0.1888(3) 0.0428(11) Uani 1.0 2 d
C(17) C 1.2992(4) 0.9787(3) 0.3050(3) 0.0433(11) Uani 1.0 2 d
C(18) C 1.2641(4) 0.9015(3) 0.3656(3) 0.0386(10) Uani 1.0 2 d
C(19) C 1.1273(3) 0.8243(3) 0.3134(3) 0.0303(9) Uani 1.0 2 d
C(20) C 0.9682(3) 0.6792(3) 0.3301(3) 0.0313(9) Uani 1.0 2 d
C(21) C 0.9341(4) 0.6026(3) 0.3997(3) 0.0391(10) Uani 1.0 2 d
C(22) C 0.8068(4) 0.5257(3) 0.3546(3) 0.0413(11) Uani 1.0 2 d
C(23) C 0.7030(4) 0.5197(3) 0.2363(3) 0.0389(10) Uani 1.0 2 d
C(24) C 0.7308(3) 0.5912(3) 0.1659(3) 0.0325(9) Uani 1.0 2 d
C(25) C 0.8624(3) 0.6742(3) 0.2109(3) 0.0266(8) Uani 1.0 2 d
C(26) C 0.5909(3) 0.8613(3) 0.0477(3) 0.0283(9) Uani 1.0 2 d
C(27) C 0.6993(3) 0.9591(3) 0.1395(3) 0.0307(9) Uani 1.0 2 d
C(28) C 0.7599(4) 1.0487(3) 0.1025(3) 0.0380(10) Uani 1.0 2 d
C(29) C 0.8640(4) 1.1387(3) 0.1822(4) 0.0479(12) Uani 1.0 2 d
C(30) C 0.9042(4) 1.1408(3) 0.3035(4) 0.0515(12) Uani 1.0 2 d
C(31) C 0.8447(4) 1.0542(3) 0.3440(3) 0.0469(11) Uani 1.0 2 d
C(32) C 0.7434(3) 0.9616(3) 0.2625(3) 0.0345(9) Uani 1.0 2 d
C(33) C 0.5590(4) 0.7956(3) 0.2263(3) 0.0351(10) Uani 1.0 2 d
C(34) C 0.4800(4) 0.7232(3) 0.2725(4) 0.0486(12) Uani 1.0 2 d
C(35) C 0.3612(4) 0.6425(3) 0.1966(4) 0.0554(14) Uani 1.0 2 d
C(36) C 0.3154(4) 0.6307(3) 0.0746(4) 0.0522(13) Uani 1.0 2 d
C(37) C 0.3891(4) 0.7047(3) 0.0285(3) 0.0394(10) Uani 1.0 2 d
C(38) C 0.5095(3) 0.7868(3) 0.1028(3) 0.0304(9) Uani 1.0 2 d
C(39) C 0.7565(6) 0.8589(4) 0.4274(4) 0.0614(14) Uani 1.0 2 d
H(1) H 1.021(3) 0.621(3) -0.027(3) 0.059(10) Uiso 1.0 2 d
H(2) H 0.985(3) 0.537(3) -0.229(3) 0.051(9) Uiso 1.0 2 d
H(3) H 0.772(3) 0.552(3) -0.402(3) 0.059(10) Uiso 1.0 2 d
H(4) H 0.517(4) 0.627(3) -0.486(3) 0.071(11) Uiso 1.0 2 d
H(5) H 0.342(3) 0.737(2) -0.433(3) 0.042(9) Uiso 1.0 2 d
H(6) H 0.392(3) 0.825(3) -0.226(3) 0.045(9) Uiso 1.0 2 d
H(7) H 0.993(3) 0.915(2) 0.050(3) 0.039(8) Uiso 1.0 2 d
H(8) H 1.223(3) 1.049(2) 0.145(2) 0.028(7) Uiso 1.0 2 d
H(9) H 1.404(3) 1.035(2) 0.348(3) 0.042(8) Uiso 1.0 2 d
H(10) H 1.334(3) 0.902(3) 0.445(3) 0.038(9) Uiso 1.0 2 d
H(11) H 1.009(3) 0.610(3) 0.480(3) 0.041(9) Uiso 1.0 2 d
H(12) H 0.773(3) 0.463(2) 0.401(2) 0.037(8) Uiso 1.0 2 d
H(13) H 0.603(3) 0.457(3) 0.199(3) 0.045(9) Uiso 1.0 2 d
H(14) H 0.661(3) 0.5884(19) 0.080(2) 0.025(7) Uiso 1.0 2 d
H(15) H 0.724(3) 1.046(2) 0.014(2) 0.027(8) Uiso 1.0 2 d
H(16) H 0.903(3) 1.202(3) 0.150(3) 0.045(9) Uiso 1.0 2 d
H(17) H 0.983(4) 1.209(3) 0.366(3) 0.080(12) Uiso 1.0 2 d
H(18) H 0.875(4) 1.058(3) 0.438(3) 0.073(11) Uiso 1.0 2 d
H(19) H 0.520(3) 0.735(3) 0.361(3) 0.045(9) Uiso 1.0 2 d
H(20) H 0.309(3) 0.587(3) 0.237(3) 0.046(9) Uiso 1.0 2 d
H(21) H 0.222(3) 0.562(3) 0.019(3) 0.049(9) Uiso 1.0 2 d
H(22) H 0.354(4) 0.700(3) -0.064(3) 0.076(12) Uiso 1.0 2 d
H(23) H 0.753(3) 0.774(3) 0.430(3) 0.050(9) Uiso 1.0 2 d
H(24) H 0.867(4) 0.896(3) 0.458(3) 0.059(11) Uiso 1.0 2 d
H(25) H 0.703(4) 0.902(4) 0.477(4) 0.110(16) Uiso 1.0 2 d
H(26) H 0.511(3) 0.8996(19) -0.014(2) 0.024(7) Uiso 1.0 2 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 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 0.0061 0.0033
;
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
C(19) N(1) C(20) 117.2(3) yes
C(32) N(2) C(33) 120.7(3) yes
C(32) N(2) C(39) 120.0(3) yes
C(33) N(2) C(39) 119.3(3) yes
C(2) C(1) C(10) 118.6(3) yes
C(2) C(1) C(11) 135.3(3) yes
C(10) C(1) C(11) 106.1(3) yes
C(1) C(2) C(3) 119.0(3) yes
C(2) C(3) C(4) 122.0(4) yes
C(3) C(4) C(5) 120.2(4) yes
C(4) C(5) C(6) 129.2(3) yes
C(4) C(5) C(10) 115.9(3) yes
C(6) C(5) C(10) 115.0(4) yes
C(5) C(6) C(7) 120.6(3) yes
C(6) C(7) C(8) 122.5(3) yes
C(7) C(8) C(9) 118.3(4) yes
C(8) C(9) C(10) 118.5(3) yes
C(8) C(9) C(12) 135.7(3) yes
C(10) C(9) C(12) 105.7(3) yes
C(1) C(10) C(5) 124.3(3) yes
C(1) C(10) C(9) 110.6(3) yes
C(5) C(10) C(9) 125.1(3) yes
C(1) C(11) C(12) 108.7(3) yes
C(1) C(11) C(13) 122.1(3) yes
C(12) C(11) C(13) 129.2(3) yes
C(9) C(12) C(11) 108.9(3) yes
C(9) C(12) C(26) 122.4(3) yes
C(11) C(12) C(26) 128.7(3) yes
C(11) C(13) C(14) 120.9(3) yes
C(11) C(13) C(25) 120.2(2) yes
C(14) C(13) C(25) 118.8(3) yes
C(13) C(14) C(15) 123.2(3) yes
C(13) C(14) C(19) 118.6(3) yes
C(15) C(14) C(19) 118.2(3) yes
C(14) C(15) C(16) 121.1(3) yes
C(15) C(16) C(17) 120.6(4) yes
C(16) C(17) C(18) 120.4(3) yes
C(17) C(18) C(19) 120.8(3) yes
N(1) C(19) C(14) 123.6(3) yes
N(1) C(19) C(18) 117.6(3) yes
C(14) C(19) C(18) 118.8(3) yes
N(1) C(20) C(21) 118.3(3) yes
N(1) C(20) C(25) 123.6(3) yes
C(21) C(20) C(25) 118.1(3) yes
C(20) C(21) C(22) 121.6(3) yes
C(21) C(22) C(23) 120.4(4) yes
C(22) C(23) C(24) 120.3(3) yes
C(23) C(24) C(25) 120.8(3) yes
C(13) C(25) C(20) 118.1(3) yes
C(13) C(25) C(24) 123.1(3) yes
C(20) C(25) C(24) 118.8(3) yes
C(12) C(26) C(27) 112.8(3) yes
C(12) C(26) C(38) 111.5(3) yes
C(27) C(26) C(38) 111.9(3) yes
C(26) C(27) C(28) 119.8(3) yes
C(26) C(27) C(32) 121.9(3) yes
C(28) C(27) C(32) 118.4(3) yes
C(27) C(28) C(29) 122.5(4) yes
C(28) C(29) C(30) 118.3(4) yes
C(29) C(30) C(31) 121.0(3) yes
C(30) C(31) C(32) 120.2(4) yes
N(2) C(32) C(27) 119.9(3) yes
N(2) C(32) C(31) 120.4(3) yes
C(27) C(32) C(31) 119.6(3) yes
N(2) C(33) C(34) 120.5(3) yes
N(2) C(33) C(38) 120.9(3) yes
C(34) C(33) C(38) 118.6(3) yes
C(33) C(34) C(35) 120.5(4) yes
C(34) C(35) C(36) 121.0(4) yes
C(35) C(36) C(37) 118.8(3) yes
C(36) C(37) C(38) 121.5(4) yes
C(26) C(38) C(33) 121.0(3) yes
C(26) C(38) C(37) 119.3(3) yes
C(33) C(38) C(37) 119.6(3) yes
C(1) C(2) H(1) 123.9(18) no
C(3) C(2) H(1) 117.0(18) no
C(2) C(3) H(2) 120.2(15) no
C(4) C(3) H(2) 117.8(15) no
C(3) C(4) H(3) 122.3(16) no
C(5) C(4) H(3) 117.4(16) no
C(5) C(6) H(4) 116.4(17) no
C(7) C(6) H(4) 123.0(17) no
C(6) C(7) H(5) 120.0(16) no
C(8) C(7) H(5) 117.4(17) no
C(7) C(8) H(6) 119.3(13) no
C(9) C(8) H(6) 122.4(13) no
C(14) C(15) H(7) 117.0(15) no
C(16) C(15) H(7) 121.8(15) no
C(15) C(16) H(8) 119.4(11) no
C(17) C(16) H(8) 120.0(10) no
C(16) C(17) H(9) 121.4(15) no
C(18) C(17) H(9) 118.2(15) no
C(17) C(18) H(10) 117.6(17) no
C(19) C(18) H(10) 121.6(17) no
C(20) C(21) H(11) 114.8(17) no
C(22) C(21) H(11) 123.6(18) no
C(21) C(22) H(12) 126.1(11) no
C(23) C(22) H(12) 113.5(11) no
C(22) C(23) H(13) 120.9(15) no
C(24) C(23) H(13) 118.7(15) no
C(23) C(24) H(14) 123.1(14) no
C(25) C(24) H(14) 116.1(14) no
C(12) C(26) H(26) 107.1(15) no
C(27) C(26) H(26) 105.8(11) no
C(38) C(26) H(26) 107.3(15) no
C(27) C(28) H(15) 116.7(14) no
C(29) C(28) H(15) 120.8(14) no
C(28) C(29) H(16) 119.1(13) no
C(30) C(29) H(16) 122.6(13) no
C(29) C(30) H(17) 120(2) no
C(31) C(30) H(17) 119(2) no
C(30) C(31) H(18) 120.3(16) no
C(32) C(31) H(18) 119.5(16) no
C(33) C(34) H(19) 114.6(17) no
C(35) C(34) H(19) 124.9(17) no
C(34) C(35) H(20) 117.2(12) no
C(36) C(35) H(20) 121.8(12) no
C(35) C(36) H(21) 117.4(17) no
C(37) C(36) H(21) 123.8(17) no
C(36) C(37) H(22) 120.5(17) no
C(38) C(37) H(22) 118.0(17) no
N(2) C(39) H(23) 108.8(15) no
N(2) C(39) H(24) 107.5(19) no
N(2) C(39) H(25) 108(2) no
H(23) C(39) H(24) 108(3) no
H(23) C(39) H(25) 114(3) no
H(24) C(39) H(25) 110(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(19) 1.348(5) yes
N(1) C(20) 1.350(4) yes
N(2) C(32) 1.398(5) yes
N(2) C(33) 1.393(4) yes
N(2) C(39) 1.460(5) yes
C(1) C(2) 1.366(5) yes
C(1) C(10) 1.412(4) yes
C(1) C(11) 1.474(5) yes
C(2) C(3) 1.425(6) yes
C(3) C(4) 1.379(5) yes
C(4) C(5) 1.428(6) yes
C(5) C(6) 1.432(5) yes
C(5) C(10) 1.396(5) yes
C(6) C(7) 1.371(6) yes
C(7) C(8) 1.429(5) yes
C(8) C(9) 1.368(4) yes
C(9) C(10) 1.410(5) yes
C(9) C(12) 1.479(4) yes
C(11) C(12) 1.369(4) yes
C(11) C(13) 1.480(4) yes
C(12) C(26) 1.525(5) yes
C(13) C(14) 1.398(4) yes
C(13) C(25) 1.408(5) yes
C(14) C(15) 1.425(5) yes
C(14) C(19) 1.431(4) yes
C(15) C(16) 1.354(4) yes
C(16) C(17) 1.416(5) yes
C(17) C(18) 1.357(6) yes
C(18) C(19) 1.424(4) yes
C(20) C(21) 1.430(5) yes
C(20) C(25) 1.435(4) yes
C(21) C(22) 1.357(5) yes
C(22) C(23) 1.417(4) yes
C(23) C(24) 1.372(5) yes
C(24) C(25) 1.426(4) yes
C(26) C(27) 1.507(4) yes
C(26) C(38) 1.523(5) yes
C(27) C(28) 1.385(5) yes
C(27) C(32) 1.400(5) yes
C(28) C(29) 1.383(4) yes
C(29) C(30) 1.384(6) yes
C(30) C(31) 1.378(6) yes
C(31) C(32) 1.398(4) yes
C(33) C(34) 1.416(6) yes
C(33) C(38) 1.391(5) yes
C(34) C(35) 1.373(5) yes
C(35) C(36) 1.374(6) yes
C(36) C(37) 1.394(6) yes
C(37) C(38) 1.386(4) yes
C(2) H(1) 1.07(3) no
C(3) H(2) 1.02(4) no
C(4) H(3) 1.04(3) no
C(6) H(4) 1.08(4) no
C(7) H(5) 1.06(3) no
C(8) H(6) 1.08(3) no
C(15) H(7) 1.05(3) no
C(16) H(8) 1.06(3) no
C(17) H(9) 1.08(3) no
C(18) H(10) 0.96(3) no
C(21) H(11) 0.97(3) no
C(22) H(12) 1.10(3) no
C(23) H(13) 1.08(3) no
C(24) H(14) 1.02(2) no
C(26) H(26) 1.06(3) no
C(28) H(15) 1.00(3) no
C(29) H(16) 1.01(3) no
C(30) H(17) 1.05(3) no
C(31) H(18) 1.07(4) no
C(34) H(19) 0.99(3) no
C(35) H(20) 1.07(3) no
C(36) H(21) 1.10(3) no
C(37) H(22) 1.04(4) no
C(39) H(23) 1.02(3) no
C(39) H(24) 1.04(3) no
C(39) H(25) 1.06(5) 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
C(18) C(34) 3.522(6) no 1_655
C(24) C(36) 3.541(5) no 2_665
C(34) C(18) 3.522(6) no 1_455
C(36) C(24) 3.541(5) no 2_665
N(1) H(2) 3.55(3) no 2_765
N(1) H(5) 2.68(3) no 1_656
N(1) H(17) 3.46(4) no 2_776
N(1) H(18) 2.87(3) no 2_776
C(1) H(8) 3.38(3) no 2_775
C(1) H(16) 3.37(3) no 2_775
C(1) H(20) 3.39(3) no 2_665
C(1) H(21) 3.21(3) no 2_665
C(2) H(1) 3.55(3) no 2_765
C(2) H(16) 2.81(3) no 2_775
C(2) H(20) 3.09(3) no 2_665
C(2) H(21) 3.01(3) no 1_655
C(2) H(21) 3.04(3) no 2_665
C(3) H(16) 2.85(3) no 2_775
C(3) H(20) 2.71(3) no 2_665
C(3) H(21) 3.42(3) no 1_655
C(4) H(12) 3.53(3) no 1_554
C(4) H(16) 3.47(3) no 2_775
C(4) H(17) 3.40(4) no 2_775
C(4) H(20) 2.70(3) no 2_665
C(5) H(20) 3.06(3) no 2_665
C(6) H(4) 3.52(3) no 2_664
C(6) H(9) 3.49(3) no 2_775
C(6) H(12) 3.27(3) no 2_665
C(6) H(19) 3.15(4) no 1_554
C(7) H(9) 3.02(3) no 2_775
C(7) H(10) 3.29(3) no 1_454
C(7) H(12) 2.82(3) no 2_665
C(7) H(13) 3.31(3) no 2_665
C(8) H(8) 3.22(3) no 2_775
C(8) H(9) 3.12(3) no 2_775
C(8) H(12) 3.35(2) no 2_665
C(8) H(13) 2.98(3) no 2_665
C(9) H(8) 2.73(3) no 2_775
C(9) H(13) 2.93(3) no 2_665
C(10) H(8) 3.01(3) no 2_775
C(10) H(13) 3.22(3) no 2_665
C(10) H(20) 3.35(3) no 2_665
C(11) H(8) 3.34(3) no 2_775
C(12) H(8) 2.97(3) no 2_775
C(12) H(13) 3.57(3) no 2_665
C(15) H(7) 3.22(3) no 2_775
C(15) H(15) 3.25(3) no 2_775
C(16) H(7) 3.30(3) no 2_775
C(16) H(15) 2.84(3) no 2_775
C(17) H(25) 2.85(5) no 2_776
C(18) H(5) 3.29(3) no 1_656
C(18) H(18) 3.19(4) no 2_776
C(18) H(19) 3.38(3) no 1_655
C(18) H(25) 2.73(4) no 2_776
C(19) H(5) 3.42(3) no 1_656
C(19) H(18) 3.18(4) no 2_776
C(20) H(2) 2.87(3) no 2_765
C(21) H(2) 2.88(4) no 2_765
C(21) H(3) 3.44(4) no 1_556
C(21) H(3) 3.58(4) no 2_765
C(21) H(11) 3.11(3) no 2_766
C(21) H(12) 3.26(3) no 2_766
C(21) H(17) 3.18(3) no 2_776
C(22) H(2) 3.07(4) no 2_765
C(22) H(3) 3.10(4) no 1_556
C(22) H(11) 2.97(3) no 2_766
C(23) H(2) 3.24(4) no 2_765
C(23) H(21) 3.50(4) no 2_665
C(23) H(22) 3.00(3) no 2_665
C(24) H(2) 3.22(3) no 2_765
C(24) H(21) 2.91(3) no 2_665
C(24) H(22) 3.44(3) no 2_665
C(25) H(2) 3.06(3) no 2_765
C(25) H(21) 3.49(3) no 2_665
C(26) H(15) 3.25(3) no 2_675
C(26) H(26) 3.15(3) no 2_675
C(27) H(6) 3.00(3) no 2_675
C(27) H(26) 2.92(3) no 2_675
C(28) H(6) 2.88(3) no 2_675
C(28) H(8) 3.16(3) no 2_775
C(28) H(22) 3.34(4) no 2_675
C(28) H(26) 2.65(3) no 2_675
C(29) H(6) 2.82(3) no 2_675
C(29) H(22) 3.12(3) no 2_675
C(29) H(26) 3.44(2) no 2_675
C(30) H(6) 2.80(3) no 2_675
C(30) H(11) 3.51(3) no 2_776
C(30) H(24) 3.08(3) no 2_776
C(31) H(5) 3.52(3) no 2_675
C(31) H(6) 2.89(3) no 2_675
C(31) H(18) 3.58(3) no 2_776
C(31) H(24) 2.91(3) no 2_776
C(32) H(6) 3.01(3) no 2_675
C(34) H(4) 3.23(4) no 1_556
C(34) H(10) 3.57(3) no 1_455
C(35) H(1) 3.41(3) no 1_455
C(36) H(1) 2.68(3) no 1_455
C(36) H(14) 3.09(3) no 2_665
C(37) H(1) 3.44(3) no 1_455
C(37) H(13) 3.19(3) no 2_665
C(37) H(14) 3.49(3) no 2_665
C(37) H(15) 3.33(3) no 2_675
C(37) H(16) 3.31(3) no 2_675
C(38) H(15) 3.26(3) no 2_675
C(39) H(10) 3.42(3) no 2_776
C(39) H(17) 3.13(3) no 2_776
C(39) H(18) 3.36(3) no 2_776
H(1) C(2) 3.55(3) no 2_765
H(1) C(35) 3.41(3) no 1_655
H(1) C(36) 2.68(3) no 1_655
H(1) C(37) 3.44(3) no 1_655
H(1) H(1) 3.08(5) no 2_765
H(1) H(16) 2.95(5) no 2_775
H(1) H(20) 3.52(4) no 1_655
H(1) H(21) 2.07(4) no 1_655
H(1) H(21) 3.12(5) no 2_665
H(1) H(22) 3.53(5) no 1_655
H(2) N(1) 3.55(3) no 2_765
H(2) C(20) 2.87(3) no 2_765
H(2) C(21) 2.88(4) no 2_765
H(2) C(22) 3.07(4) no 2_765
H(2) C(23) 3.24(4) no 2_765
H(2) C(24) 3.22(3) no 2_765
H(2) C(25) 3.06(3) no 2_765
H(2) H(11) 3.34(5) no 2_765
H(2) H(16) 3.09(4) no 2_775
H(2) H(20) 3.09(4) no 2_665
H(2) H(21) 3.02(4) no 1_655
H(3) C(21) 3.44(4) no 1_554
H(3) C(21) 3.58(4) no 2_765
H(3) C(22) 3.10(4) no 1_554
H(3) H(4) 3.11(4) no 2_664
H(3) H(5) 3.59(4) no 2_664
H(3) H(11) 3.23(5) no 1_554
H(3) H(11) 3.34(5) no 2_765
H(3) H(12) 2.50(5) no 1_554
H(3) H(17) 3.42(5) no 2_775
H(3) H(20) 3.07(5) no 2_665
H(3) H(23) 3.55(5) no 1_554
H(4) C(6) 3.52(3) no 2_664
H(4) C(34) 3.23(4) no 1_554
H(4) H(3) 3.11(4) no 2_664
H(4) H(4) 2.98(5) no 2_664
H(4) H(12) 3.51(5) no 2_665
H(4) H(19) 2.42(5) no 1_554
H(4) H(20) 3.19(4) no 1_554
H(4) H(23) 3.32(5) no 1_554
H(5) N(1) 2.68(3) no 1_454
H(5) C(18) 3.29(3) no 1_454
H(5) C(19) 3.42(3) no 1_454
H(5) C(31) 3.52(3) no 2_675
H(5) H(3) 3.59(4) no 2_664
H(5) H(9) 3.27(4) no 2_775
H(5) H(10) 2.63(4) no 1_454
H(5) H(11) 3.19(4) no 1_454
H(5) H(12) 2.68(4) no 2_665
H(5) H(18) 3.40(5) no 2_675
H(5) H(19) 3.57(5) no 1_554
H(6) C(27) 3.00(3) no 2_675
H(6) C(28) 2.88(3) no 2_675
H(6) C(29) 2.82(3) no 2_675
H(6) C(30) 2.80(3) no 2_675
H(6) C(31) 2.89(3) no 2_675
H(6) C(32) 3.01(3) no 2_675
H(6) H(9) 3.36(5) no 2_775
H(6) H(13) 3.44(4) no 2_665
H(6) H(15) 3.44(4) no 2_675
H(6) H(16) 3.36(5) no 2_675
H(6) H(17) 3.40(4) no 2_675
H(6) H(18) 3.51(4) no 2_675
H(7) C(15) 3.22(3) no 2_775
H(7) C(16) 3.30(3) no 2_775
H(7) H(7) 2.53(4) no 2_775
H(7) H(8) 2.66(3) no 2_775
H(7) H(15) 3.18(4) no 2_775
H(7) H(16) 3.20(5) no 2_775
H(8) C(1) 3.38(3) no 2_775
H(8) C(8) 3.22(3) no 2_775
H(8) C(9) 2.73(3) no 2_775
H(8) C(10) 3.01(3) no 2_775
H(8) C(11) 3.34(3) no 2_775
H(8) C(12) 2.97(3) no 2_775
H(8) C(28) 3.16(3) no 2_775
H(8) H(7) 2.66(3) no 2_775
H(8) H(15) 2.37(4) no 2_775
H(8) H(26) 3.59(4) no 2_775
H(9) C(6) 3.49(3) no 2_775
H(9) C(7) 3.02(3) no 2_775
H(9) C(8) 3.12(3) no 2_775
H(9) H(5) 3.27(4) no 2_775
H(9) H(6) 3.36(5) no 2_775
H(9) H(10) 2.81(3) no 2_876
H(9) H(25) 3.44(5) no 1_655
H(9) H(25) 2.76(6) no 2_776
H(10) C(7) 3.29(3) no 1_656
H(10) C(34) 3.57(3) no 1_655
H(10) C(39) 3.42(3) no 2_776
H(10) H(5) 2.63(4) no 1_656
H(10) H(9) 2.81(3) no 2_876
H(10) H(10) 3.52(4) no 2_876
H(10) H(18) 2.95(5) no 2_776
H(10) H(19) 3.16(5) no 1_655
H(10) H(25) 3.50(5) no 1_655
H(10) H(25) 2.51(5) no 2_776
H(11) C(21) 3.11(3) no 2_766
H(11) C(22) 2.97(3) no 2_766
H(11) C(30) 3.51(3) no 2_776
H(11) H(2) 3.34(5) no 2_765
H(11) H(3) 3.23(5) no 1_556
H(11) H(3) 3.34(5) no 2_765
H(11) H(5) 3.19(4) no 1_656
H(11) H(11) 2.74(4) no 2_766
H(11) H(12) 2.43(4) no 2_766
H(11) H(17) 2.64(5) no 2_776
H(12) C(4) 3.53(3) no 1_556
H(12) C(6) 3.27(3) no 2_665
H(12) C(7) 2.82(3) no 2_665
H(12) C(8) 3.35(2) no 2_665
H(12) C(21) 3.26(3) no 2_766
H(12) H(3) 2.50(5) no 1_556
H(12) H(4) 3.51(5) no 2_665
H(12) H(5) 2.68(4) no 2_665
H(12) H(11) 2.43(4) no 2_766
H(13) C(7) 3.31(3) no 2_665
H(13) C(8) 2.98(3) no 2_665
H(13) C(9) 2.93(3) no 2_665
H(13) C(10) 3.22(3) no 2_665
H(13) C(12) 3.57(3) no 2_665
H(13) C(37) 3.19(3) no 2_665
H(13) H(6) 3.44(4) no 2_665
H(13) H(14) 3.36(3) no 2_665
H(13) H(22) 2.51(5) no 2_665
H(14) C(36) 3.09(3) no 2_665
H(14) C(37) 3.49(3) no 2_665
H(14) H(13) 3.36(3) no 2_665
H(14) H(14) 3.36(3) no 2_665
H(14) H(21) 2.62(4) no 2_665
H(14) H(22) 3.42(4) no 2_665
H(15) C(15) 3.25(3) no 2_775
H(15) C(16) 2.84(3) no 2_775
H(15) C(26) 3.25(3) no 2_675
H(15) C(37) 3.33(3) no 2_675
H(15) C(38) 3.26(3) no 2_675
H(15) H(6) 3.44(4) no 2_675
H(15) H(7) 3.18(4) no 2_775
H(15) H(8) 2.37(4) no 2_775
H(15) H(22) 3.24(4) no 2_675
H(15) H(26) 2.46(4) no 2_675
H(16) C(1) 3.37(3) no 2_775
H(16) C(2) 2.81(3) no 2_775
H(16) C(3) 2.85(3) no 2_775
H(16) C(4) 3.47(3) no 2_775
H(16) C(37) 3.31(3) no 2_675
H(16) H(1) 2.95(5) no 2_775
H(16) H(2) 3.09(4) no 2_775
H(16) H(6) 3.36(5) no 2_675
H(16) H(7) 3.20(5) no 2_775
H(16) H(22) 2.80(4) no 2_675
H(17) N(1) 3.46(4) no 2_776
H(17) C(4) 3.40(4) no 2_775
H(17) C(21) 3.18(3) no 2_776
H(17) C(39) 3.13(3) no 2_776
H(17) H(3) 3.42(5) no 2_775
H(17) H(6) 3.40(4) no 2_675
H(17) H(11) 2.64(5) no 2_776
H(17) H(23) 2.83(4) no 2_776
H(17) H(24) 2.67(5) no 2_776
H(17) H(25) 3.49(5) no 2_776
H(18) N(1) 2.87(3) no 2_776
H(18) C(18) 3.19(4) no 2_776
H(18) C(19) 3.18(4) no 2_776
H(18) C(31) 3.58(3) no 2_776
H(18) C(39) 3.36(3) no 2_776
H(18) H(5) 3.40(5) no 2_675
H(18) H(6) 3.51(4) no 2_675
H(18) H(10) 2.95(5) no 2_776
H(18) H(18) 2.96(5) no 2_776
H(18) H(24) 2.35(4) no 2_776
H(19) C(6) 3.15(4) no 1_556
H(19) C(18) 3.38(3) no 1_455
H(19) H(4) 2.42(5) no 1_556
H(19) H(5) 3.57(5) no 1_556
H(19) H(10) 3.16(5) no 1_455
H(20) C(1) 3.39(3) no 2_665
H(20) C(2) 3.09(3) no 2_665
H(20) C(3) 2.71(3) no 2_665
H(20) C(4) 2.70(3) no 2_665
H(20) C(5) 3.06(3) no 2_665
H(20) C(10) 3.35(3) no 2_665
H(20) H(1) 3.52(4) no 1_455
H(20) H(2) 3.09(4) no 2_665
H(20) H(3) 3.07(5) no 2_665
H(20) H(4) 3.19(4) no 1_556
H(21) C(1) 3.21(3) no 2_665
H(21) C(2) 3.01(3) no 1_455
H(21) C(2) 3.04(3) no 2_665
H(21) C(3) 3.42(3) no 1_455
H(21) C(23) 3.50(4) no 2_665
H(21) C(24) 2.91(3) no 2_665
H(21) C(25) 3.49(3) no 2_665
H(21) H(1) 2.07(4) no 1_455
H(21) H(1) 3.12(5) no 2_665
H(21) H(2) 3.02(4) no 1_455
H(21) H(14) 2.62(4) no 2_665
H(22) C(23) 3.00(3) no 2_665
H(22) C(24) 3.44(3) no 2_665
H(22) C(28) 3.34(4) no 2_675
H(22) C(29) 3.12(3) no 2_675
H(22) H(1) 3.53(5) no 1_455
H(22) H(13) 2.51(5) no 2_665
H(22) H(14) 3.42(4) no 2_665
H(22) H(15) 3.24(4) no 2_675
H(22) H(16) 2.80(4) no 2_675
H(23) H(3) 3.55(5) no 1_556
H(23) H(4) 3.32(5) no 1_556
H(23) H(17) 2.83(4) no 2_776
H(24) C(30) 3.08(3) no 2_776
H(24) C(31) 2.91(3) no 2_776
H(24) H(17) 2.67(5) no 2_776
H(24) H(18) 2.35(4) no 2_776
H(24) H(24) 3.17(4) no 2_776
H(25) C(17) 2.85(5) no 2_776
H(25) C(18) 2.73(4) no 2_776
H(25) H(9) 3.44(5) no 1_455
H(25) H(9) 2.76(6) no 2_776
H(25) H(10) 3.50(5) no 1_455
H(25) H(10) 2.51(5) no 2_776
H(25) H(17) 3.49(5) no 2_776
H(26) C(26) 3.15(3) no 2_675
H(26) C(27) 2.92(3) no 2_675
H(26) C(28) 2.65(3) no 2_675
H(26) C(29) 3.44(2) no 2_675
H(26) H(8) 3.59(4) no 2_775
H(26) H(15) 2.46(4) no 2_675
H(26) H(26) 2.42(4) no 2_675
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
C(19) N(1) C(20) C(21) -179.3(3) no
C(19) N(1) C(20) C(25) 0.6(5) no
C(20) N(1) C(19) C(14) 0.9(5) no
C(20) N(1) C(19) C(18) 180.0(3) no
C(32) N(2) C(33) C(34) -164.9(3) no
C(32) N(2) C(33) C(38) 16.3(5) no
C(33) N(2) C(32) C(27) -15.6(5) no
C(33) N(2) C(32) C(31) 163.8(3) no
C(39) N(2) C(32) C(27) 164.4(4) no
C(39) N(2) C(32) C(31) -16.2(5) no
C(39) N(2) C(33) C(34) 15.1(5) no
C(39) N(2) C(33) C(38) -163.7(4) no
C(2) C(1) C(10) C(5) 1.0(5) no
C(2) C(1) C(10) C(9) -178.9(3) no
C(10) C(1) C(2) C(3) 0.2(5) no
C(2) C(1) C(11) C(12) 178.5(4) no
C(2) C(1) C(11) C(13) -3.9(5) no
C(11) C(1) C(2) C(3) -178.6(3) no
C(10) C(1) C(11) C(12) -0.3(3) no
C(10) C(1) C(11) C(13) 177.2(3) no
C(11) C(1) C(10) C(5) -180.0(3) no
C(11) C(1) C(10) C(9) 0.2(3) no
C(1) C(2) C(3) C(4) -0.4(5) no
C(2) C(3) C(4) C(5) -0.5(6) no
C(3) C(4) C(5) C(6) -179.0(3) no
C(3) C(4) C(5) C(10) 1.5(5) no
C(4) C(5) C(6) C(7) -178.2(3) no
C(4) C(5) C(10) C(1) -1.7(5) no
C(4) C(5) C(10) C(9) 178.1(3) no
C(6) C(5) C(10) C(1) 178.7(3) no
C(6) C(5) C(10) C(9) -1.5(5) no
C(10) C(5) C(6) C(7) 1.3(5) no
C(5) C(6) C(7) C(8) -0.4(6) no
C(6) C(7) C(8) C(9) -0.5(5) no
C(7) C(8) C(9) C(10) 0.4(5) no
C(7) C(8) C(9) C(12) -179.0(3) no
C(8) C(9) C(10) C(1) -179.5(3) no
C(8) C(9) C(10) C(5) 0.6(5) no
C(8) C(9) C(12) C(11) 179.2(4) no
C(8) C(9) C(12) C(26) -1.6(6) no
C(10) C(9) C(12) C(11) -0.2(3) no
C(10) C(9) C(12) C(26) 178.9(3) no
C(12) C(9) C(10) C(1) 0.0(3) no
C(12) C(9) C(10) C(5) -179.8(3) no
C(1) C(11) C(12) C(9) 0.3(3) no
C(1) C(11) C(12) C(26) -178.8(3) no
C(1) C(11) C(13) C(14) 79.7(4) no
C(1) C(11) C(13) C(25) -96.7(4) no
C(12) C(11) C(13) C(14) -103.3(4) no
C(12) C(11) C(13) C(25) 80.3(4) no
C(13) C(11) C(12) C(9) -177.0(3) no
C(13) C(11) C(12) C(26) 3.9(5) no
C(9) C(12) C(26) C(27) -131.6(3) no
C(9) C(12) C(26) C(38) 101.4(3) no
C(11) C(12) C(26) C(27) 47.4(4) no
C(11) C(12) C(26) C(38) -79.6(4) no
C(11) C(13) C(14) C(15) 4.5(5) no
C(11) C(13) C(14) C(19) -176.2(3) no
C(11) C(13) C(25) C(20) 177.7(3) no
C(11) C(13) C(25) C(24) -2.1(5) no
C(14) C(13) C(25) C(20) 1.2(4) no
C(14) C(13) C(25) C(24) -178.6(3) no
C(25) C(13) C(14) C(15) -179.1(3) no
C(25) C(13) C(14) C(19) 0.2(4) no
C(13) C(14) C(15) C(16) 178.9(3) no
C(13) C(14) C(19) N(1) -1.3(5) no
C(13) C(14) C(19) C(18) 179.7(3) no
C(15) C(14) C(19) N(1) 178.0(3) no
C(15) C(14) C(19) C(18) -1.0(5) no
C(19) C(14) C(15) C(16) -0.4(5) no
C(14) C(15) C(16) C(17) 2.0(6) no
C(15) C(16) C(17) C(18) -2.3(6) no
C(16) C(17) C(18) C(19) 0.8(6) no
C(17) C(18) C(19) N(1) -178.2(3) no
C(17) C(18) C(19) C(14) 0.8(5) no
N(1) C(20) C(21) C(22) -178.9(3) no
N(1) C(20) C(25) C(13) -1.7(5) no
N(1) C(20) C(25) C(24) 178.1(3) no
C(21) C(20) C(25) C(13) 178.3(3) no
C(21) C(20) C(25) C(24) -2.0(5) no
C(25) C(20) C(21) C(22) 1.1(5) no
C(20) C(21) C(22) C(23) -0.3(6) no
C(21) C(22) C(23) C(24) 0.4(6) no
C(22) C(23) C(24) C(25) -1.3(5) no
C(23) C(24) C(25) C(13) -178.1(3) no
C(23) C(24) C(25) C(20) 2.1(5) no
C(12) C(26) C(27) C(28) 66.9(4) no
C(12) C(26) C(27) C(32) -112.0(3) no
C(12) C(26) C(38) C(33) 113.4(3) no
C(12) C(26) C(38) C(37) -63.1(3) no
C(27) C(26) C(38) C(33) -14.1(4) no
C(27) C(26) C(38) C(37) 169.4(3) no
C(38) C(26) C(27) C(28) -166.4(3) no
C(38) C(26) C(27) C(32) 14.7(4) no
C(26) C(27) C(28) C(29) -177.6(3) no
C(26) C(27) C(32) N(2) -0.8(5) no
C(26) C(27) C(32) C(31) 179.8(3) no
C(28) C(27) C(32) N(2) -179.7(3) no
C(28) C(27) C(32) C(31) 0.9(5) no
C(32) C(27) C(28) C(29) 1.4(5) no
C(27) C(28) C(29) C(30) -2.5(5) no
C(28) C(29) C(30) C(31) 1.4(6) no
C(29) C(30) C(31) C(32) 0.8(6) no
C(30) C(31) C(32) N(2) 178.7(3) no
C(30) C(31) C(32) C(27) -1.9(5) no
N(2) C(33) C(34) C(35) -175.9(3) no
N(2) C(33) C(38) C(26) -0.4(5) no
N(2) C(33) C(38) C(37) 176.1(3) no
C(34) C(33) C(38) C(26) -179.3(3) no
C(34) C(33) C(38) C(37) -2.8(5) no
C(38) C(33) C(34) C(35) 2.9(5) no
C(33) C(34) C(35) C(36) -0.5(6) no
C(34) C(35) C(36) C(37) -2.0(6) no
C(35) C(36) C(37) C(38) 2.1(6) no
C(36) C(37) C(38) C(26) 176.9(3) no
C(36) C(37) C(38) C(33) 0.4(5) no
