#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:49:56 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232655.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_7232655
loop_
_publ_author_name
'Sato, Ryonosuke'
'Yoo, Dongho'
'Mori, Takehiko'
_publ_section_title
;
 1 : 2 charge-transfer complexes of perylene and coronene
 with perylene diimide, and the ambipolar transistors
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3218
_journal_paper_doi               10.1039/C9CE00456D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C20 H12, 2(C36 H30 N2 O4)'
_chemical_formula_sum            'C92 H72 N4 O8'
_chemical_formula_weight         1361.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2019-03-19 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                100.549(3)
_cell_angle_beta                 98.728(5)
_cell_angle_gamma                95.222(5)
_cell_formula_units_Z            1
_cell_length_a                   10.2009(8)
_cell_length_b                   11.2819(8)
_cell_length_c                   14.5900(12)
_cell_measurement_reflns_used    1057
_cell_measurement_temperature    270
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      3.13
_cell_volume                     1619.4(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.960
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19072
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.223
_diffrn_reflns_theta_min         3.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1622P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2260
_reflns_number_total             5698
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ce00456d2.cif
_cod_data_source_block           PEPDI
_cod_depositor_comments
'Adding full bibliography for 7232655--7232656.cif.'
_cod_database_code               7232655
loop_
_space_group_symop_id
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.1267(3) 0.0339(3) 0.10393(19) 0.0808(9) Uani 1 1 d . .
O2 O -0.0814(3) 0.2377(2) 0.32938(18) 0.0732(8) Uani 1 1 d . .
O3 O 1.0606(3) 0.1096(2) 0.65508(17) 0.0737(8) Uani 1 1 d . .
O4 O 0.8699(3) 0.3709(2) 0.85845(19) 0.0774(9) Uani 1 1 d . .
N1 N 0.0165(3) 0.1300(3) 0.2155(2) 0.0587(8) Uani 1 1 d . .
N2 N 0.9686(3) 0.2416(3) 0.7586(2) 0.0628(9) Uani 1 1 d . .
C1 C 0.2852(6) 0.4565(4) 0.3422(4) 0.0807(13) Uani 1 1 d . .
C2 C 0.3062(6) 0.3996(4) 0.2518(4) 0.0925(15) Uani 1 1 d . .
H2 H 0.236726 0.385711 0.200414 0.111 Uiso 1 1 calc R U
C3 C 0.4283(6) 0.3651(4) 0.2398(4) 0.1025(17) Uani 1 1 d . .
H3 H 0.441341 0.327597 0.180130 0.123 Uiso 1 1 calc R U
C4 C 0.5338(5) 0.3854(4) 0.3159(4) 0.0925(15) Uani 1 1 d . .
H4 H 0.616003 0.361151 0.305850 0.111 Uiso 1 1 calc R U
C5 C 0.5194(5) 0.4410(4) 0.4067(3) 0.0762(13) Uani 1 1 d . .
C6 C 0.3927(5) 0.4772(3) 0.4200(3) 0.0724(12) Uani 1 1 d . .
C7 C 0.3700(5) 0.5372(4) 0.5119(4) 0.0783(13) Uani 1 1 d . .
C8 C 0.2453(6) 0.5715(4) 0.5201(4) 0.0902(15) Uani 1 1 d . .
H8 H 0.230168 0.610884 0.578704 0.108 Uiso 1 1 calc R U
C9 C 0.1416(6) 0.5485(4) 0.4431(4) 0.0968(16) Uani 1 1 d . .
H9 H 0.058539 0.572191 0.451534 0.116 Uiso 1 1 calc R U
C10 C 0.1586(5) 0.4918(4) 0.3550(4) 0.0908(15) Uani 1 1 d . .
H10 H 0.087959 0.476675 0.304342 0.109 Uiso 1 1 calc R U
C11 C -0.1147(4) 0.2520(3) 0.1167(3) 0.0712(12) Uani 1 1 d . .
H11A H -0.030747 0.285441 0.102551 0.085 Uiso 1 1 calc R U
H11B H -0.135840 0.306547 0.170471 0.085 Uiso 1 1 calc R U
C12 C -0.2248(4) 0.2405(4) 0.0316(3) 0.0780(12) Uani 1 1 d . .
H12A H -0.236031 0.320434 0.018082 0.094 Uiso 1 1 calc R U
H12B H -0.199758 0.191416 -0.023406 0.094 Uiso 1 1 calc R U
C13 C -0.3559(4) 0.1826(4) 0.0502(3) 0.0860(14) Uani 1 1 d . .
H13A H -0.423638 0.172914 -0.005860 0.103 Uiso 1 1 calc R U
H13B H -0.384976 0.235505 0.101469 0.103 Uiso 1 1 calc R U
C14 C -0.3412(4) 0.0592(4) 0.0761(3) 0.0785(12) Uani 1 1 d . .
H14A H -0.319621 0.004018 0.022768 0.094 Uiso 1 1 calc R U
H14B H -0.425296 0.025799 0.089987 0.094 Uiso 1 1 calc R U
C15 C -0.2317(4) 0.0702(3) 0.1618(3) 0.0722(12) Uani 1 1 d . .
H15A H -0.220506 -0.009564 0.175591 0.087 Uiso 1 1 calc R U
H15B H -0.256076 0.120108 0.216702 0.087 Uiso 1 1 calc R U
C16 C -0.1013(4) 0.1278(3) 0.1405(3) 0.0615(10) Uani 1 1 d . .
H16 H -0.083985 0.075814 0.083075 0.074 Uiso 1 1 calc R U
C17 C 0.1282(4) 0.0793(3) 0.1873(3) 0.0619(10) Uani 1 1 d . .
C18 C 0.0145(4) 0.1875(3) 0.3086(3) 0.0603(10) Uani 1 1 d . .
C19 C 0.2479(4) 0.0838(3) 0.2595(2) 0.0549(9) Uani 1 1 d . .
C20 C 0.1348(4) 0.1887(3) 0.3801(3) 0.0555(10) Uani 1 1 d . .
C21 C 0.3596(4) 0.0356(3) 0.2340(3) 0.0602(10) Uani 1 1 d . .
H21 H 0.358037 -0.003351 0.171773 0.072 Uiso 1 1 calc R U
C22 C 0.2494(4) 0.1401(3) 0.3545(2) 0.0506(9) Uani 1 1 d . .
C23 C 0.1365(4) 0.2426(3) 0.4731(3) 0.0590(10) Uani 1 1 d . .
H23 H 0.060102 0.272948 0.490369 0.071 Uiso 1 1 calc R U
C24 C 0.4748(4) 0.0451(3) 0.3011(3) 0.0593(10) Uani 1 1 d . .
H24 H 0.549411 0.012676 0.282351 0.071 Uiso 1 1 calc R U
C25 C 0.3668(4) 0.1497(3) 0.4229(2) 0.0500(9) Uani 1 1 d . .
C26 C 0.2496(4) 0.2526(3) 0.5413(3) 0.0603(10) Uani 1 1 d . .
H26 H 0.247466 0.289240 0.603519 0.072 Uiso 1 1 calc R U
C27 C 0.4820(4) 0.1013(3) 0.3947(2) 0.0510(9) Uani 1 1 d . .
C28 C 0.3662(4) 0.2088(3) 0.5185(2) 0.0513(9) Uani 1 1 d . .
C29 C 0.6045(4) 0.1155(3) 0.4649(2) 0.0517(9) Uani 1 1 d . .
C30 C 0.4881(4) 0.2217(3) 0.5884(2) 0.0540(9) Uani 1 1 d . .
C31 C 0.7219(4) 0.0715(3) 0.4427(2) 0.0555(10) Uani 1 1 d . .
H31 H 0.723067 0.031495 0.381167 0.067 Uiso 1 1 calc R U
C32 C 0.6041(4) 0.1762(3) 0.5602(2) 0.0507(9) Uani 1 1 d . .
C33 C 0.4951(4) 0.2790(3) 0.6826(3) 0.0632(10) Uani 1 1 d . .
H33 H 0.417812 0.303264 0.702988 0.076 Uiso 1 1 calc R U
C34 C 0.8363(4) 0.0860(3) 0.5101(3) 0.0592(10) Uani 1 1 d . .
H34 H 0.912634 0.054914 0.493326 0.071 Uiso 1 1 calc R U
C35 C 0.7228(4) 0.1938(3) 0.6274(2) 0.0526(9) Uani 1 1 d . .
C36 C 0.6142(4) 0.3008(3) 0.7469(3) 0.0667(11) Uani 1 1 d . .
H36 H 0.616602 0.343444 0.808180 0.080 Uiso 1 1 calc R U
C37 C 0.8388(4) 0.1460(3) 0.6017(2) 0.0536(9) Uani 1 1 d . .
C38 C 0.7299(4) 0.2593(3) 0.7202(3) 0.0577(10) Uani 1 1 d . .
C39 C 0.9648(4) 0.1614(4) 0.6716(3) 0.0614(11) Uani 1 1 d . .
C40 C 0.8582(4) 0.2960(4) 0.7851(3) 0.0645(11) Uani 1 1 d . .
C41 C 1.1020(4) 0.2742(3) 0.8230(3) 0.0662(11) Uani 1 1 d . .
H41 H 1.162153 0.222019 0.793649 0.079 Uiso 1 1 calc R U
C42 C 1.1628(4) 0.4051(3) 0.8272(3) 0.0747(12) Uani 1 1 d . .
H42A H 1.166208 0.417518 0.763485 0.090 Uiso 1 1 calc R U
H42B H 1.106586 0.461337 0.855224 0.090 Uiso 1 1 calc R U
C43 C 1.3019(4) 0.4304(4) 0.8849(3) 0.0861(14) Uani 1 1 d . .
H43A H 1.335526 0.515132 0.890502 0.103 Uiso 1 1 calc R U
H43B H 1.360574 0.381288 0.852325 0.103 Uiso 1 1 calc R U
C44 C 1.3042(5) 0.4027(4) 0.9834(3) 0.0923(15) Uani 1 1 d . .
H44A H 1.252837 0.457150 1.018562 0.111 Uiso 1 1 calc R U
H44B H 1.395505 0.415531 1.017190 0.111 Uiso 1 1 calc R U
C45 C 1.2454(4) 0.2716(4) 0.9759(3) 0.0837(14) Uani 1 1 d . .
H45A H 1.300696 0.217329 0.944592 0.100 Uiso 1 1 calc R U
H45B H 1.245085 0.255365 1.038888 0.100 Uiso 1 1 calc R U
C46 C 1.1043(4) 0.2472(4) 0.9209(3) 0.0782(13) Uani 1 1 d . .
H46A H 1.069804 0.162811 0.915909 0.094 Uiso 1 1 calc R U
H46B H 1.047434 0.297591 0.954209 0.094 Uiso 1 1 calc R U
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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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_3
C18 N1 C17 122.9(3) .
C18 N1 C16 119.4(3) .
C17 N1 C16 117.5(3) .
C40 N2 C39 123.9(3) .
C40 N2 C41 119.3(3) .
C39 N2 C41 116.8(3) .
C2 C1 C10 120.3(6) .
C2 C1 C6 119.2(5) .
C10 C1 C6 120.5(5) .
C3 C2 C1 120.1(5) .
C3 C2 H2 119.9 .
C1 C2 H2 119.9 .
C2 C3 C4 120.8(5) .
C2 C3 H3 119.6 .
C4 C3 H3 119.6 .
C5 C4 C3 121.9(5) .
C5 C4 H4 119.1 .
C3 C4 H4 119.1 .
C4 C5 C6 117.8(5) .
C4 C5 C7 122.5(5) 2_666
C6 C5 C7 119.7(4) 2_666
C5 C6 C1 120.2(5) .
C5 C6 C7 121.3(5) .
C1 C6 C7 118.4(5) .
C8 C7 C6 118.7(5) .
C8 C7 C5 122.4(5) 2_666
C6 C7 C5 119.0(5) 2_666
C7 C8 C9 121.6(5) .
C7 C8 H8 119.2 .
C9 C8 H8 119.2 .
C10 C9 C8 121.6(5) .
C10 C9 H9 119.2 .
C8 C9 H9 119.2 .
C9 C10 C1 119.1(5) .
C9 C10 H10 120.5 .
C1 C10 H10 120.5 .
C16 C11 C12 109.5(3) .
C16 C11 H11A 109.8 .
C12 C11 H11A 109.8 .
C16 C11 H11B 109.8 .
C12 C11 H11B 109.8 .
H11A C11 H11B 108.2 .
C13 C12 C11 110.8(3) .
C13 C12 H12A 109.5 .
C11 C12 H12A 109.5 .
C13 C12 H12B 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 108.1 .
C12 C13 C14 111.3(3) .
C12 C13 H13A 109.4 .
C14 C13 H13A 109.4 .
C12 C13 H13B 109.4 .
C14 C13 H13B 109.4 .
H13A C13 H13B 108.0 .
C13 C14 C15 110.8(3) .
C13 C14 H14A 109.5 .
C15 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
C15 C14 H14B 109.5 .
H14A C14 H14B 108.1 .
C14 C15 C16 108.9(3) .
C14 C15 H15A 109.9 .
C16 C15 H15A 109.9 .
C14 C15 H15B 109.9 .
C16 C15 H15B 109.9 .
H15A C15 H15B 108.3 .
N1 C16 C11 112.2(3) .
N1 C16 C15 113.4(3) .
C11 C16 C15 111.8(3) .
N1 C16 H16 106.3 .
C11 C16 H16 106.3 .
C15 C16 H16 106.3 .
O1 C17 N1 120.4(4) .
O1 C17 C19 120.8(4) .
N1 C17 C19 118.8(3) .
O2 C18 N1 121.1(4) .
O2 C18 C20 121.6(4) .
N1 C18 C20 117.3(4) .
C21 C19 C22 119.8(4) .
C21 C19 C17 120.2(4) .
C22 C19 C17 120.0(4) .
C23 C20 C22 119.2(4) .
C23 C20 C18 119.3(4) .
C22 C20 C18 121.4(3) .
C19 C21 C24 120.2(4) .
C19 C21 H21 119.9 .
C24 C21 H21 119.9 .
C20 C22 C19 119.5(4) .
C20 C22 C25 120.5(3) .
C19 C22 C25 120.0(4) .
C20 C23 C26 121.4(4) .
C20 C23 H23 119.3 .
C26 C23 H23 119.3 .
C27 C24 C21 122.2(4) .
C27 C24 H24 118.9 .
C21 C24 H24 118.9 .
C22 C25 C27 119.3(3) .
C22 C25 C28 118.9(4) .
C27 C25 C28 121.8(3) .
C23 C26 C28 121.2(4) .
C23 C26 H26 119.4 .
C28 C26 H26 119.4 .
C24 C27 C25 118.5(3) .
C24 C27 C29 122.5(4) .
C25 C27 C29 119.0(3) .
C26 C28 C25 118.7(4) .
C26 C28 C30 122.3(3) .
C25 C28 C30 118.9(4) .
C31 C29 C32 118.5(3) .
C31 C29 C27 122.5(3) .
C32 C29 C27 119.0(4) .
C33 C30 C32 118.4(4) .
C33 C30 C28 122.1(4) .
C32 C30 C28 119.5(3) .
C34 C31 C29 121.5(3) .
C34 C31 H31 119.3 .
C29 C31 H31 119.3 .
C35 C32 C30 119.0(3) .
C35 C32 C29 119.3(4) .
C30 C32 C29 121.7(4) .
C36 C33 C30 121.9(4) .
C36 C33 H33 119.0 .
C30 C33 H33 119.0 .
C37 C34 C31 120.9(4) .
C37 C34 H34 119.5 .
C31 C34 H34 119.5 .
C38 C35 C32 121.5(4) .
C38 C35 C37 118.5(4) .
C32 C35 C37 120.0(3) .
C33 C36 C38 120.5(4) .
C33 C36 H36 119.8 .
C38 C36 H36 119.8 .
C34 C37 C35 119.7(4) .
C34 C37 C39 119.2(4) .
C35 C37 C39 121.2(3) .
C36 C38 C35 118.5(4) .
C36 C38 C40 119.6(4) .
C35 C38 C40 121.5(4) .
O3 C39 N2 121.2(4) .
O3 C39 C37 122.5(4) .
N2 C39 C37 116.3(4) .
O4 C40 N2 120.8(4) .
O4 C40 C38 122.3(4) .
N2 C40 C38 117.0(4) .
N2 C41 C46 114.9(3) .
N2 C41 C42 112.4(3) .
C46 C41 C42 111.6(3) .
N2 C41 H41 105.7 .
C46 C41 H41 105.7 .
C42 C41 H41 105.7 .
C43 C42 C41 110.8(3) .
C43 C42 H42A 109.5 .
C41 C42 H42A 109.5 .
C43 C42 H42B 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 108.1 .
C42 C43 C44 111.8(4) .
C42 C43 H43A 109.3 .
C44 C43 H43A 109.3 .
C42 C43 H43B 109.3 .
C44 C43 H43B 109.3 .
H43A C43 H43B 107.9 .
C43 C44 C45 110.0(3) .
C43 C44 H44A 109.7 .
C45 C44 H44A 109.7 .
C43 C44 H44B 109.7 .
C45 C44 H44B 109.7 .
H44A C44 H44B 108.2 .
C46 C45 C44 111.2(3) .
C46 C45 H45A 109.4 .
C44 C45 H45A 109.4 .
C46 C45 H45B 109.4 .
C44 C45 H45B 109.4 .
H45A C45 H45B 108.0 .
C41 C46 C45 110.3(3) .
C41 C46 H46A 109.6 .
C45 C46 H46A 109.6 .
C41 C46 H46B 109.6 .
C45 C46 H46B 109.6 .
H46A C46 H46B 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.228(4) .
O2 C18 1.223(4) .
O3 C39 1.216(4) .
O4 C40 1.219(4) .
N1 C18 1.399(4) .
N1 C17 1.402(4) .
N1 C16 1.494(4) .
N2 C40 1.402(5) .
N2 C39 1.410(4) .
N2 C41 1.505(4) .
C1 C2 1.414(6) .
C1 C10 1.414(6) .
C1 C6 1.423(6) .
C2 C3 1.365(6) .
C2 H2 0.9300 .
C3 C4 1.394(6) .
C3 H3 0.9300 .
C4 C5 1.393(5) .
C4 H4 0.9300 .
C5 C6 1.421(6) .
C5 C7 1.476(6) 2_666
C6 C7 1.449(6) .
C7 C8 1.379(6) .
C8 C9 1.390(6) .
C8 H8 0.9300 .
C9 C10 1.371(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.516(5) .
C11 C12 1.521(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.518(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.521(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.524(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.527(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16 0.9800 .
C17 C19 1.477(5) .
C18 C20 1.482(5) .
C19 C21 1.378(5) .
C19 C22 1.412(4) .
C20 C23 1.378(4) .
C20 C22 1.407(5) .
C21 C24 1.393(4) .
C21 H21 0.9300 .
C22 C25 1.420(5) .
C23 C26 1.386(5) .
C23 H23 0.9300 .
C24 C27 1.385(4) .
C24 H24 0.9300 .
C25 C27 1.424(5) .
C25 C28 1.433(4) .
C26 C28 1.392(5) .
C26 H26 0.9300 .
C27 C29 1.467(5) .
C28 C30 1.461(5) .
C29 C31 1.398(4) .
C29 C32 1.434(4) .
C30 C33 1.396(5) .
C30 C32 1.420(5) .
C31 C34 1.384(4) .
C31 H31 0.9300 .
C32 C35 1.411(5) .
C33 C36 1.390(5) .
C33 H33 0.9300 .
C34 C37 1.379(4) .
C34 H34 0.9300 .
C35 C38 1.406(4) .
C35 C37 1.417(5) .
C36 C38 1.392(5) .
C36 H36 0.9300 .
C37 C39 1.490(5) .
C38 C40 1.471(5) .
C41 C46 1.511(5) .
C41 C42 1.535(5) .
C41 H41 0.9800 .
C42 C43 1.510(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.523(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.523(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.512(5) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
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_4
C10 C1 C2 C3 -179.6(4) . .
C6 C1 C2 C3 0.1(6) . .
C1 C2 C3 C4 -0.1(7) . .
C2 C3 C4 C5 0.1(7) . .
C3 C4 C5 C6 0.0(6) . .
C3 C4 C5 C7 179.8(4) . 2_666
C4 C5 C6 C1 0.0(6) . .
C7 C5 C6 C1 -179.9(3) 2_666 .
C4 C5 C6 C7 -179.0(3) . .
C7 C5 C6 C7 1.1(6) 2_666 .
C2 C1 C6 C5 0.0(6) . .
C10 C1 C6 C5 179.7(3) . .
C2 C1 C6 C7 179.1(3) . .
C10 C1 C6 C7 -1.2(6) . .
C5 C6 C7 C8 179.2(3) . .
C1 C6 C7 C8 0.2(6) . .
C5 C6 C7 C5 -1.1(6) . 2_666
C1 C6 C7 C5 179.9(3) . 2_666
C6 C7 C8 C9 0.7(6) . .
C5 C7 C8 C9 -178.9(4) 2_666 .
C7 C8 C9 C10 -0.6(7) . .
C8 C9 C10 C1 -0.4(7) . .
C2 C1 C10 C9 -179.0(4) . .
C6 C1 C10 C9 1.3(6) . .
C16 C11 C12 C13 56.6(4) . .
C11 C12 C13 C14 -56.6(5) . .
C12 C13 C14 C15 56.9(4) . .
C13 C14 C15 C16 -56.8(4) . .
C18 N1 C16 C11 70.7(4) . .
C17 N1 C16 C11 -105.7(4) . .
C18 N1 C16 C15 -57.3(4) . .
C17 N1 C16 C15 126.4(3) . .
C12 C11 C16 N1 172.7(3) . .
C12 C11 C16 C15 -58.6(4) . .
C14 C15 C16 N1 -173.4(3) . .
C14 C15 C16 C11 58.5(4) . .
C18 N1 C17 O1 -177.1(3) . .
C16 N1 C17 O1 -0.9(5) . .
C18 N1 C17 C19 1.7(5) . .
C16 N1 C17 C19 178.0(3) . .
C17 N1 C18 O2 175.1(3) . .
C16 N1 C18 O2 -1.1(5) . .
C17 N1 C18 C20 -2.9(5) . .
C16 N1 C18 C20 -179.1(3) . .
O1 C17 C19 C21 -0.7(5) . .
N1 C17 C19 C21 -179.5(3) . .
O1 C17 C19 C22 177.8(3) . .
N1 C17 C19 C22 -1.0(5) . .
O2 C18 C20 C23 3.0(5) . .
N1 C18 C20 C23 -178.9(3) . .
O2 C18 C20 C22 -174.4(3) . .
N1 C18 C20 C22 3.6(5) . .
C22 C19 C21 C24 -1.7(5) . .
C17 C19 C21 C24 176.8(3) . .
C23 C20 C22 C19 179.5(3) . .
C18 C20 C22 C19 -3.1(5) . .
C23 C20 C22 C25 -1.9(5) . .
C18 C20 C22 C25 175.6(3) . .
C21 C19 C22 C20 -179.7(3) . .
C17 C19 C22 C20 1.7(5) . .
C21 C19 C22 C25 1.6(5) . .
C17 C19 C22 C25 -176.9(3) . .
C22 C20 C23 C26 1.6(5) . .
C18 C20 C23 C26 -176.0(3) . .
C19 C21 C24 C27 0.6(5) . .
C20 C22 C25 C27 -179.1(3) . .
C19 C22 C25 C27 -0.4(5) . .
C20 C22 C25 C28 0.5(5) . .
C19 C22 C25 C28 179.1(3) . .
C20 C23 C26 C28 0.2(5) . .
C21 C24 C27 C25 0.6(5) . .
C21 C24 C27 C29 -177.8(3) . .
C22 C25 C27 C24 -0.7(5) . .
C28 C25 C27 C24 179.8(3) . .
C22 C25 C27 C29 177.8(3) . .
C28 C25 C27 C29 -1.8(5) . .
C23 C26 C28 C25 -1.6(5) . .
C23 C26 C28 C30 177.9(3) . .
C22 C25 C28 C26 1.3(5) . .
C27 C25 C28 C26 -179.2(3) . .
C22 C25 C28 C30 -178.3(3) . .
C27 C25 C28 C30 1.2(5) . .
C24 C27 C29 C31 -1.1(5) . .
C25 C27 C29 C31 -179.5(3) . .
C24 C27 C29 C32 179.1(3) . .
C25 C27 C29 C32 0.8(5) . .
C26 C28 C30 C33 0.0(5) . .
C25 C28 C30 C33 179.5(3) . .
C26 C28 C30 C32 -179.3(3) . .
C25 C28 C30 C32 0.3(5) . .
C32 C29 C31 C34 -0.3(5) . .
C27 C29 C31 C34 179.9(3) . .
C33 C30 C32 C35 -1.9(5) . .
C28 C30 C32 C35 177.4(3) . .
C33 C30 C32 C29 179.5(3) . .
C28 C30 C32 C29 -1.2(5) . .
C31 C29 C32 C35 2.3(5) . .
C27 C29 C32 C35 -177.9(3) . .
C31 C29 C32 C30 -179.0(3) . .
C27 C29 C32 C30 0.7(5) . .
C32 C30 C33 C36 5.1(5) . .
C28 C30 C33 C36 -174.2(3) . .
C29 C31 C34 C37 -0.7(5) . .
C30 C32 C35 C38 -2.6(5) . .
C29 C32 C35 C38 176.1(3) . .
C30 C32 C35 C37 178.1(3) . .
C29 C32 C35 C37 -3.3(5) . .
C30 C33 C36 C38 -3.8(5) . .
C31 C34 C37 C35 -0.2(5) . .
C31 C34 C37 C39 -179.0(3) . .
C38 C35 C37 C34 -177.2(3) . .
C32 C35 C37 C34 2.2(5) . .
C38 C35 C37 C39 1.6(5) . .
C32 C35 C37 C39 -179.0(3) . .
C33 C36 C38 C35 -0.8(5) . .
C33 C36 C38 C40 172.5(3) . .
C32 C35 C38 C36 3.9(5) . .
C37 C35 C38 C36 -176.7(3) . .
C32 C35 C38 C40 -169.2(3) . .
C37 C35 C38 C40 10.2(5) . .
C40 N2 C39 O3 -174.3(3) . .
C41 N2 C39 O3 9.0(5) . .
C40 N2 C39 C37 6.6(5) . .
C41 N2 C39 C37 -170.0(3) . .
C34 C37 C39 O3 -10.1(5) . .
C35 C37 C39 O3 171.1(3) . .
C34 C37 C39 N2 168.9(3) . .
C35 C37 C39 N2 -9.8(5) . .
C39 N2 C40 O4 -175.0(3) . .
C41 N2 C40 O4 1.5(5) . .
C39 N2 C40 C38 4.4(5) . .
C41 N2 C40 C38 -179.1(3) . .
C36 C38 C40 O4 -6.9(6) . .
C35 C38 C40 O4 166.1(3) . .
C36 C38 C40 N2 173.7(3) . .
C35 C38 C40 N2 -13.3(5) . .
C40 N2 C41 C46 59.7(4) . .
C39 N2 C41 C46 -123.5(4) . .
C40 N2 C41 C42 -69.3(4) . .
C39 N2 C41 C42 107.4(4) . .
N2 C41 C42 C43 -174.6(3) . .
C46 C41 C42 C43 54.7(5) . .
C41 C42 C43 C44 -54.6(5) . .
C42 C43 C44 C45 56.1(5) . .
C43 C44 C45 C46 -57.6(5) . .
N2 C41 C46 C45 174.3(3) . .
C42 C41 C46 C45 -56.2(5) . .
C44 C45 C46 C41 58.0(5) . .
