#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:49:56 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232656.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_7232656
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         'C24 H12, 2(C36 H30 N2 O4)'
_chemical_formula_sum            'C96 H72 N4 O8'
_chemical_formula_weight         1409.65
_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                98.3194(9)
_cell_angle_beta                 100.5763(9)
_cell_angle_gamma                98.4908(9)
_cell_formula_units_Z            1
_cell_length_a                   10.51253(19)
_cell_length_b                   11.3405(2)
_cell_length_c                   14.6657(3)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    270
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      3.12
_cell_volume                     1673.12(6)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1162
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14447
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.114
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1978
_reflns_number_total             5210
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ce00456d2.cif
_cod_data_source_block           COPDI
_cod_depositor_comments
'Adding full bibliography for 7232655--7232656.cif.'
_cod_original_cell_volume        1673.12(5)
_cod_database_code               7232656
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 0.12757(19) 0.0394(2) 0.10207(15) 0.0647(7) Uani 1 1 d . .
O2 O -0.05779(19) 0.22983(18) 0.32514(13) 0.0628(7) Uani 1 1 d . .
O3 O 1.06295(19) 0.1158(2) 0.65236(14) 0.0667(7) Uani 1 1 d . .
O4 O 0.89155(19) 0.35785(19) 0.85683(15) 0.0660(7) Uani 1 1 d . .
N1 N 0.0275(2) 0.1262(2) 0.21334(17) 0.0426(7) Uani 1 1 d . .
N2 N 0.9811(2) 0.2383(2) 0.75632(18) 0.0490(8) Uani 1 1 d . .
C1 C 0.2478(4) 0.4926(3) 0.3878(3) 0.0587(11) Uani 1 1 d . .
C2 C 0.2240(4) 0.4450(3) 0.2920(3) 0.0755(13) Uani 1 1 d . .
H2 H 0.141214 0.442393 0.255139 0.091 Uiso 1 1 calc R U
C3 C 0.3180(4) 0.4019(3) 0.2503(3) 0.0697(12) Uani 1 1 d . .
H3 H 0.298214 0.370655 0.186066 0.084 Uiso 1 1 calc R U
C4 C 0.4461(4) 0.4045(3) 0.3041(3) 0.0612(11) Uani 1 1 d . .
C5 C 0.4744(4) 0.4525(3) 0.4024(2) 0.0459(9) Uani 1 1 d . .
C6 C 0.3752(3) 0.4967(3) 0.4437(3) 0.0463(9) Uani 1 1 d . .
C7 C 0.4003(3) 0.5438(3) 0.5407(3) 0.0455(9) Uani 1 1 d . .
C8 C 0.3009(4) 0.5882(3) 0.5824(3) 0.0599(11) Uani 1 1 d . .
C9 C 0.1789(4) 0.5839(3) 0.5263(4) 0.0788(14) Uani 1 1 d . .
H9 H 0.114010 0.613312 0.553554 0.095 Uiso 1 1 calc R U
C10 C 0.1504(3) 0.5379(3) 0.4321(3) 0.0696(12) Uani 1 1 d . .
H10 H 0.066964 0.536150 0.396553 0.083 Uiso 1 1 calc R U
C11 C 0.5460(5) 0.3626(3) 0.2661(3) 0.0816(14) Uani 1 1 d . .
H11 H 0.528850 0.331512 0.201930 0.098 Uiso 1 1 calc R U
C12 C 0.3317(4) 0.6351(3) 0.6815(3) 0.0753(13) Uani 1 1 d . .
H12 H 0.268023 0.664258 0.710301 0.090 Uiso 1 1 calc R U
C13 C -0.0974(3) 0.2504(3) 0.1128(2) 0.0542(10) Uani 1 1 d . .
H13A H -0.112679 0.304383 0.165721 0.065 Uiso 1 1 calc R U
H13B H -0.015036 0.284157 0.097831 0.065 Uiso 1 1 calc R U
C14 C -0.2093(3) 0.2370(3) 0.0283(2) 0.0663(11) Uani 1 1 d . .
H14A H -0.216979 0.316577 0.013319 0.080 Uiso 1 1 calc R U
H14B H -0.188351 0.189181 -0.025519 0.080 Uiso 1 1 calc R U
C15 C -0.3397(3) 0.1778(3) 0.0441(2) 0.0701(12) Uani 1 1 d . .
H15A H -0.406016 0.166292 -0.013445 0.084 Uiso 1 1 calc R U
H15B H -0.366795 0.229914 0.092750 0.084 Uiso 1 1 calc R U
C16 C -0.3286(3) 0.0556(3) 0.0739(2) 0.0653(11) Uani 1 1 d . .
H16A H -0.411402 0.021399 0.088069 0.078 Uiso 1 1 calc R U
H16B H -0.312238 0.000632 0.021944 0.078 Uiso 1 1 calc R U
C17 C -0.2191(3) 0.0665(3) 0.1595(2) 0.0578(10) Uani 1 1 d . .
H17A H -0.238101 0.116214 0.213189 0.069 Uiso 1 1 calc R U
H17B H -0.212398 -0.013024 0.174789 0.069 Uiso 1 1 calc R U
C18 C -0.0907(3) 0.1236(3) 0.1382(2) 0.0485(10) Uani 1 1 d . .
H18 H -0.078958 0.072439 0.081560 0.058 Uiso 1 1 calc R U
C19 C 0.1350(3) 0.0807(3) 0.1848(2) 0.0469(9) Uani 1 1 d . .
C20 C 0.0336(3) 0.1823(3) 0.3064(2) 0.0458(9) Uani 1 1 d . .
C21 C 0.2539(3) 0.0870(3) 0.2579(2) 0.0380(8) Uani 1 1 d . .
C22 C 0.1519(3) 0.1829(3) 0.3778(2) 0.0387(8) Uani 1 1 d . .
C23 C 0.3602(3) 0.0435(3) 0.2317(2) 0.0466(9) Uani 1 1 d . .
H23 H 0.355086 0.008474 0.169465 0.056 Uiso 1 1 calc R U
C24 C 0.2605(3) 0.1385(2) 0.3522(2) 0.0360(8) Uani 1 1 d . .
C25 C 0.1583(3) 0.2323(2) 0.4698(2) 0.0444(9) Uani 1 1 d . .
H25 H 0.085677 0.260344 0.486777 0.053 Uiso 1 1 calc R U
C26 C 0.4756(3) 0.0523(2) 0.2992(2) 0.0440(9) Uani 1 1 d . .
H26 H 0.546449 0.022438 0.280614 0.053 Uiso 1 1 calc R U
C27 C 0.3781(3) 0.1476(2) 0.4211(2) 0.0345(8) Uani 1 1 d . .
C28 C 0.2717(3) 0.2411(2) 0.5381(2) 0.0450(9) Uani 1 1 d . .
H28 H 0.273079 0.274405 0.600120 0.054 Uiso 1 1 calc R U
C29 C 0.4881(3) 0.1037(2) 0.3925(2) 0.0376(8) Uani 1 1 d . .
C30 C 0.3828(3) 0.2015(2) 0.5160(2) 0.0359(8) Uani 1 1 d . .
C31 C 0.6095(3) 0.1159(2) 0.4631(2) 0.0356(8) Uani 1 1 d . .
C32 C 0.5052(3) 0.2138(3) 0.5858(2) 0.0370(8) Uani 1 1 d . .
C33 C 0.7206(3) 0.0753(2) 0.4415(2) 0.0431(9) Uani 1 1 d . .
H33 H 0.717433 0.037975 0.380112 0.052 Uiso 1 1 calc R U
C34 C 0.6160(3) 0.1726(2) 0.5577(2) 0.0379(8) Uani 1 1 d . .
C35 C 0.5184(3) 0.2685(3) 0.6795(2) 0.0476(9) Uani 1 1 d . .
H35 H 0.445633 0.292473 0.699398 0.057 Uiso 1 1 calc R U
C36 C 0.8357(3) 0.0885(3) 0.5082(2) 0.0439(9) Uani 1 1 d . .
H36 H 0.907355 0.058396 0.491407 0.053 Uiso 1 1 calc R U
C37 C 0.7354(3) 0.1893(3) 0.6251(2) 0.0377(8) Uani 1 1 d . .
C38 C 0.6376(3) 0.2880(3) 0.7440(2) 0.0501(9) Uani 1 1 d . .
H38 H 0.643931 0.326642 0.805470 0.060 Uiso 1 1 calc R U
C39 C 0.8452(3) 0.1460(3) 0.5993(2) 0.0392(8) Uani 1 1 d . .
C40 C 0.7460(3) 0.2507(3) 0.7174(2) 0.0419(9) Uani 1 1 d . .
C41 C 0.9693(3) 0.1625(3) 0.6688(2) 0.0478(9) Uani 1 1 d . .
C42 C 0.8751(3) 0.2866(3) 0.7823(2) 0.0525(10) Uani 1 1 d . .
C43 C 1.1134(3) 0.2737(3) 0.8203(2) 0.0537(10) Uani 1 1 d . .
H43 H 1.170873 0.226617 0.790858 0.064 Uiso 1 1 calc R U
C44 C 1.1740(3) 0.4070(3) 0.8271(2) 0.0719(12) Uani 1 1 d . .
H44A H 1.175366 0.423955 0.764313 0.086 Uiso 1 1 calc R U
H44B H 1.119863 0.458114 0.855021 0.086 Uiso 1 1 calc R U
C45 C 1.3119(3) 0.4367(3) 0.8858(3) 0.0825(13) Uani 1 1 d . .
H45A H 1.344706 0.522838 0.893083 0.099 Uiso 1 1 calc R U
H45B H 1.368696 0.393608 0.853618 0.099 Uiso 1 1 calc R U
C46 C 1.3160(3) 0.4019(4) 0.9825(3) 0.0820(13) Uani 1 1 d . .
H46A H 1.265381 0.449978 1.016923 0.098 Uiso 1 1 calc R U
H46B H 1.406205 0.418716 1.017824 0.098 Uiso 1 1 calc R U
C47 C 1.2600(3) 0.2680(3) 0.9729(2) 0.0692(12) Uani 1 1 d . .
H47A H 1.262944 0.247102 1.035028 0.083 Uiso 1 1 calc R U
H47B H 1.312965 0.219783 0.940952 0.083 Uiso 1 1 calc R U
C48 C 1.1181(3) 0.2394(3) 0.9172(2) 0.0619(11) Uani 1 1 d . .
H48A H 1.083752 0.153743 0.910679 0.074 Uiso 1 1 calc R U
H48B H 1.063968 0.284534 0.950603 0.074 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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
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
C20 N1 C19 122.4(3) . .
C20 N1 C18 120.1(2) . .
C19 N1 C18 117.2(3) . .
C42 N2 C41 122.3(3) . .
C42 N2 C43 119.2(3) . .
C41 N2 C43 118.3(3) . .
C2 C1 C6 118.4(4) . .
C2 C1 C10 122.7(4) . .
C6 C1 C10 118.8(4) . .
C3 C2 C1 122.3(4) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 120.6(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C11 C4 C3 123.5(4) . .
C11 C4 C5 117.7(4) . .
C3 C4 C5 118.8(4) . .
C6 C5 C7 119.6(3) . 2_666
C6 C5 C4 119.3(4) . .
C7 C5 C4 121.1(3) 2_666 .
C7 C6 C5 120.4(3) . .
C7 C6 C1 119.0(3) . .
C5 C6 C1 120.5(4) . .
C6 C7 C5 120.0(3) . 2_666
C6 C7 C8 120.6(4) . .
C5 C7 C8 119.4(4) 2_666 .
C9 C8 C7 118.9(4) . .
C9 C8 C12 122.7(4) . .
C7 C8 C12 118.3(4) . .
C10 C9 C8 122.2(4) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C1 120.4(4) . .
C9 C10 H10 119.8 . .
C1 C10 H10 119.8 . .
C12 C11 C4 123.0(4) 2_666 .
C12 C11 H11 118.5 2_666 .
C4 C11 H11 118.5 . .
C11 C12 C8 120.5(4) 2_666 .
C11 C12 H12 119.8 2_666 .
C8 C12 H12 119.8 . .
C14 C13 C18 108.1(3) . .
C14 C13 H13A 110.1 . .
C18 C13 H13A 110.1 . .
C14 C13 H13B 110.1 . .
C18 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
C15 C14 C13 113.2(3) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C14 C15 C16 110.3(3) . .
C14 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C17 C16 C15 112.0(3) . .
C17 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
C17 C16 H16B 109.2 . .
C15 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 109.1(3) . .
C18 C17 H17A 109.9 . .
C16 C17 H17A 109.9 . .
C18 C17 H17B 109.9 . .
C16 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
N1 C18 C17 114.1(3) . .
N1 C18 C13 111.5(3) . .
C17 C18 C13 111.5(3) . .
N1 C18 H18 106.4 . .
C17 C18 H18 106.4 . .
C13 C18 H18 106.4 . .
O1 C19 N1 119.9(3) . .
O1 C19 C21 122.4(3) . .
N1 C19 C21 117.6(3) . .
O2 C20 N1 119.6(3) . .
O2 C20 C22 122.4(3) . .
N1 C20 C22 118.1(3) . .
C23 C21 C24 120.3(3) . .
C23 C21 C19 118.7(3) . .
C24 C21 C19 121.0(3) . .
C25 C22 C24 119.6(3) . .
C25 C22 C20 119.4(3) . .
C24 C22 C20 120.9(3) . .
C21 C23 C26 119.7(3) . .
C21 C23 H23 120.1 . .
C26 C23 H23 120.1 . .
C22 C24 C21 119.7(3) . .
C22 C24 C27 120.3(3) . .
C21 C24 C27 120.0(3) . .
C22 C25 C28 121.0(3) . .
C22 C25 H25 119.5 . .
C28 C25 H25 119.5 . .
C29 C26 C23 122.3(3) . .
C29 C26 H26 118.9 . .
C23 C26 H26 118.9 . .
C24 C27 C30 118.9(3) . .
C24 C27 C29 119.0(3) . .
C30 C27 C29 122.2(3) . .
C30 C28 C25 121.6(3) . .
C30 C28 H28 119.2 . .
C25 C28 H28 119.2 . .
C26 C29 C27 118.7(3) . .
C26 C29 C31 122.7(3) . .
C27 C29 C31 118.7(3) . .
C28 C30 C27 118.6(3) . .
C28 C30 C32 122.8(3) . .
C27 C30 C32 118.6(3) . .
C33 C31 C34 118.1(3) . .
C33 C31 C29 122.4(3) . .
C34 C31 C29 119.5(3) . .
C35 C32 C34 118.4(3) . .
C35 C32 C30 121.9(3) . .
C34 C32 C30 119.7(3) . .
C36 C33 C31 122.2(3) . .
C36 C33 H33 118.9 . .
C31 C33 H33 118.9 . .
C37 C34 C32 119.1(3) . .
C37 C34 C31 119.5(3) . .
C32 C34 C31 121.4(3) . .
C38 C35 C32 121.7(3) . .
C38 C35 H35 119.1 . .
C32 C35 H35 119.1 . .
C39 C36 C33 120.7(3) . .
C39 C36 H36 119.7 . .
C33 C36 H36 119.7 . .
C40 C37 C39 119.6(3) . .
C40 C37 C34 120.4(3) . .
C39 C37 C34 120.0(3) . .
C40 C38 C35 120.5(3) . .
C40 C38 H38 119.8 . .
C35 C38 H38 119.8 . .
C36 C39 C37 119.6(3) . .
C36 C39 C41 120.1(3) . .
C37 C39 C41 120.3(3) . .
C38 C40 C37 119.7(3) . .
C38 C40 C42 119.7(3) . .
C37 C40 C42 120.3(3) . .
O3 C41 N2 119.5(3) . .
O3 C41 C39 122.5(3) . .
N2 C41 C39 117.9(3) . .
O4 C42 N2 120.2(3) . .
O4 C42 C40 121.8(3) . .
N2 C42 C40 118.0(3) . .
N2 C43 C48 114.0(3) . .
N2 C43 C44 113.0(3) . .
C48 C43 C44 111.7(3) . .
N2 C43 H43 105.8 . .
C48 C43 H43 105.8 . .
C44 C43 H43 105.8 . .
C45 C44 C43 111.4(3) . .
C45 C44 H44A 109.3 . .
C43 C44 H44A 109.3 . .
C45 C44 H44B 109.3 . .
C43 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C44 C45 C46 111.2(3) . .
C44 C45 H45A 109.4 . .
C46 C45 H45A 109.4 . .
C44 C45 H45B 109.4 . .
C46 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C45 C46 C47 110.4(3) . .
C45 C46 H46A 109.6 . .
C47 C46 H46A 109.6 . .
C45 C46 H46B 109.6 . .
C47 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
C46 C47 C48 110.4(3) . .
C46 C47 H47A 109.6 . .
C48 C47 H47A 109.6 . .
C46 C47 H47B 109.6 . .
C48 C47 H47B 109.6 . .
H47A C47 H47B 108.1 . .
C43 C48 C47 109.5(3) . .
C43 C48 H48A 109.8 . .
C47 C48 H48A 109.8 . .
C43 C48 H48B 109.8 . .
C47 C48 H48B 109.8 . .
H48A C48 H48B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C19 1.220(3) .
O2 C20 1.223(3) .
O3 C41 1.230(3) .
O4 C42 1.229(3) .
N1 C20 1.406(3) .
N1 C19 1.414(3) .
N1 C18 1.496(3) .
N2 C42 1.401(3) .
N2 C41 1.411(3) .
N2 C43 1.491(3) .
C1 C2 1.393(4) .
C1 C6 1.427(4) .
C1 C10 1.427(4) .
C2 C3 1.367(4) .
C2 H2 0.9300 .
C3 C4 1.424(4) .
C3 H3 0.9300 .
C4 C11 1.388(4) .
C4 C5 1.425(4) .
C5 C6 1.415(4) .
C5 C7 1.415(4) 2_666
C6 C7 1.407(4) .
C7 C8 1.422(4) .
C8 C9 1.381(4) .
C8 C12 1.432(4) .
C9 C10 1.365(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.367(4) 2_666
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.516(3) .
C13 C18 1.545(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.509(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.526(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.516(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.515(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18 0.9800 .
C19 C21 1.475(4) .
C20 C22 1.470(4) .
C21 C23 1.381(3) .
C21 C24 1.406(3) .
C22 C25 1.370(3) .
C22 C24 1.404(3) .
C23 C26 1.399(3) .
C23 H23 0.9300 .
C24 C27 1.426(4) .
C25 C28 1.390(3) .
C25 H25 0.9300 .
C26 C29 1.383(3) .
C26 H26 0.9300 .
C27 C30 1.426(3) .
C27 C29 1.431(3) .
C28 C30 1.386(3) .
C28 H28 0.9300 .
C29 C31 1.463(3) .
C30 C32 1.465(3) .
C31 C33 1.389(3) .
C31 C34 1.427(3) .
C32 C35 1.397(3) .
C32 C34 1.423(3) .
C33 C36 1.384(3) .
C33 H33 0.9300 .
C34 C37 1.417(4) .
C35 C38 1.391(3) .
C35 H35 0.9300 .
C36 C39 1.378(3) .
C36 H36 0.9300 .
C37 C40 1.407(3) .
C37 C39 1.412(3) .
C38 C40 1.373(3) .
C38 H38 0.9300 .
C39 C41 1.470(4) .
C40 C42 1.471(4) .
C43 C48 1.521(4) .
C43 C44 1.533(4) .
C43 H43 0.9800 .
C44 C45 1.507(4) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.521(4) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.522(4) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.526(3) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 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
C6 C1 C2 C3 0.3(5) . .
C10 C1 C2 C3 179.9(3) . .
C1 C2 C3 C4 -0.2(6) . .
C2 C3 C4 C11 -179.8(3) . .
C2 C3 C4 C5 0.1(5) . .
C11 C4 C5 C6 179.7(3) . .
C3 C4 C5 C6 -0.3(5) . .
C11 C4 C5 C7 -0.6(5) . 2_666
C3 C4 C5 C7 179.5(3) . 2_666
C7 C5 C6 C7 -0.2(5) 2_666 .
C4 C5 C6 C7 179.5(3) . .
C7 C5 C6 C1 -179.3(3) 2_666 .
C4 C5 C6 C1 0.5(5) . .
C2 C1 C6 C7 -179.6(3) . .
C10 C1 C6 C7 0.9(5) . .
C2 C1 C6 C5 -0.5(5) . .
C10 C1 C6 C5 179.9(3) . .
C5 C6 C7 C5 0.2(5) . 2_666
C1 C6 C7 C5 179.3(3) . 2_666
C5 C6 C7 C8 -179.9(3) . .
C1 C6 C7 C8 -0.9(5) . .
C6 C7 C8 C9 0.3(5) . .
C5 C7 C8 C9 -179.9(3) 2_666 .
C6 C7 C8 C12 -180.0(3) . .
C5 C7 C8 C12 -0.1(5) 2_666 .
C7 C8 C9 C10 0.3(6) . .
C12 C8 C9 C10 -179.4(3) . .
C8 C9 C10 C1 -0.3(6) . .
C2 C1 C10 C9 -179.8(3) . .
C6 C1 C10 C9 -0.3(5) . .
C3 C4 C11 C12 -179.6(4) . 2_666
C5 C4 C11 C12 0.4(6) . 2_666
C9 C8 C12 C11 -180.0(4) . 2_666
C7 C8 C12 C11 0.3(5) . 2_666
C18 C13 C14 C15 56.2(3) . .
C13 C14 C15 C16 -55.1(4) . .
C14 C15 C16 C17 54.9(4) . .
C15 C16 C17 C18 -57.1(3) . .
C20 N1 C18 C17 -56.4(4) . .
C19 N1 C18 C17 129.3(3) . .
C20 N1 C18 C13 71.1(3) . .
C19 N1 C18 C13 -103.2(3) . .
C16 C17 C18 N1 -173.3(2) . .
C16 C17 C18 C13 59.2(3) . .
C14 C13 C18 N1 172.9(2) . .
C14 C13 C18 C17 -58.2(3) . .
C20 N1 C19 O1 -175.6(3) . .
C18 N1 C19 O1 -1.4(4) . .
C20 N1 C19 C21 3.7(4) . .
C18 N1 C19 C21 177.8(3) . .
C19 N1 C20 O2 173.3(3) . .
C18 N1 C20 O2 -0.7(4) . .
C19 N1 C20 C22 -5.9(4) . .
C18 N1 C20 C22 -179.8(3) . .
O1 C19 C21 C23 -0.6(5) . .
N1 C19 C21 C23 -179.8(3) . .
O1 C19 C21 C24 178.1(3) . .
N1 C19 C21 C24 -1.1(4) . .
O2 C20 C22 C25 3.6(5) . .
N1 C20 C22 C25 -177.2(3) . .
O2 C20 C22 C24 -173.5(3) . .
N1 C20 C22 C24 5.7(4) . .
C24 C21 C23 C26 -0.9(5) . .
C19 C21 C23 C26 177.8(3) . .
C25 C22 C24 C21 179.6(3) . .
C20 C22 C24 C21 -3.3(4) . .
C25 C22 C24 C27 -1.7(4) . .
C20 C22 C24 C27 175.4(3) . .
C23 C21 C24 C22 179.7(3) . .
C19 C21 C24 C22 1.0(4) . .
C23 C21 C24 C27 0.9(5) . .
C19 C21 C24 C27 -177.7(3) . .
C24 C22 C25 C28 1.2(5) . .
C20 C22 C25 C28 -176.0(3) . .
C21 C23 C26 C29 -0.1(5) . .
C22 C24 C27 C30 0.5(4) . .
C21 C24 C27 C30 179.2(3) . .
C22 C24 C27 C29 -178.7(2) . .
C21 C24 C27 C29 0.0(4) . .
C22 C25 C28 C30 0.6(5) . .
C23 C26 C29 C27 1.1(5) . .
C23 C26 C29 C31 -178.5(3) . .
C24 C27 C29 C26 -1.0(4) . .
C30 C27 C29 C26 179.8(3) . .
C24 C27 C29 C31 178.6(3) . .
C30 C27 C29 C31 -0.6(4) . .
C25 C28 C30 C27 -1.8(4) . .
C25 C28 C30 C32 177.7(3) . .
C24 C27 C30 C28 1.2(4) . .
C29 C27 C30 C28 -179.6(3) . .
C24 C27 C30 C32 -178.3(2) . .
C29 C27 C30 C32 0.9(4) . .
C26 C29 C31 C33 -0.7(5) . .
C27 C29 C31 C33 179.7(3) . .
C26 C29 C31 C34 178.5(3) . .
C27 C29 C31 C34 -1.0(4) . .
C28 C30 C32 C35 -1.1(5) . .
C27 C30 C32 C35 178.3(3) . .
C28 C30 C32 C34 -179.1(3) . .
C27 C30 C32 C34 0.3(4) . .
C34 C31 C33 C36 -0.2(4) . .
C29 C31 C33 C36 179.1(3) . .
C35 C32 C34 C37 -0.5(4) . .
C30 C32 C34 C37 177.6(3) . .
C35 C32 C34 C31 180.0(3) . .
C30 C32 C34 C31 -1.9(4) . .
C33 C31 C34 C37 2.1(4) . .
C29 C31 C34 C37 -177.2(3) . .
C33 C31 C34 C32 -178.4(3) . .
C29 C31 C34 C32 2.3(4) . .
C34 C32 C35 C38 2.9(4) . .
C30 C32 C35 C38 -175.2(3) . .
C31 C33 C36 C39 -1.6(5) . .
C32 C34 C37 C40 -3.0(4) . .
C31 C34 C37 C40 176.6(3) . .
C32 C34 C37 C39 178.2(3) . .
C31 C34 C37 C39 -2.2(4) . .
C32 C35 C38 C40 -1.7(5) . .
C33 C36 C39 C37 1.4(5) . .
C33 C36 C39 C41 -178.3(3) . .
C40 C37 C39 C36 -178.3(3) . .
C34 C37 C39 C36 0.5(5) . .
C40 C37 C39 C41 1.4(4) . .
C34 C37 C39 C41 -179.8(3) . .
C35 C38 C40 C37 -1.8(5) . .
C35 C38 C40 C42 171.7(3) . .
C39 C37 C40 C38 -177.0(3) . .
C34 C37 C40 C38 4.2(5) . .
C39 C37 C40 C42 9.5(5) . .
C34 C37 C40 C42 -169.4(3) . .
C42 N2 C41 O3 -174.9(3) . .
C43 N2 C41 O3 8.9(4) . .
C42 N2 C41 C39 7.2(4) . .
C43 N2 C41 C39 -169.1(3) . .
C36 C39 C41 O3 -7.9(5) . .
C37 C39 C41 O3 172.4(3) . .
C36 C39 C41 N2 170.0(3) . .
C37 C39 C41 N2 -9.7(4) . .
C41 N2 C42 O4 -175.7(3) . .
C43 N2 C42 O4 0.5(5) . .
C41 N2 C42 C40 3.3(5) . .
C43 N2 C42 C40 179.5(3) . .
C38 C40 C42 O4 -6.4(5) . .
C37 C40 C42 O4 167.1(3) . .
C38 C40 C42 N2 174.6(3) . .
C37 C40 C42 N2 -11.9(5) . .
C42 N2 C43 C48 60.9(4) . .
C41 N2 C43 C48 -122.7(3) . .
C42 N2 C43 C44 -68.0(4) . .
C41 N2 C43 C44 108.4(3) . .
N2 C43 C44 C45 -175.2(3) . .
C48 C43 C44 C45 54.7(4) . .
C43 C44 C45 C46 -54.4(4) . .
C44 C45 C46 C47 56.8(4) . .
C45 C46 C47 C48 -59.0(4) . .
N2 C43 C48 C47 174.3(2) . .
C44 C43 C48 C47 -56.2(3) . .
C46 C47 C48 C43 58.5(4) . .
