#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106829.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_7106829
loop_
_publ_author_name
'Shuhei Katsuta'
'Kazuki Tanaka'
'Yukihiro Maruya'
'Shigeki Mori'
'Sadahiro Masuo'
'Tetsuo Okujima'
'Hidemitsu Uno'
'Ken-ichi Nakayama'
'Hiroko Yamada'
_publ_section_title
;
 Synthesis of pentacene-, tetracene- and anthracene bisimides using
 double-cyclization reaction mediated by bismuth(III) triflate
;
_journal_name_full               Chem.Commun.
_journal_page_first              10112
_journal_paper_doi               10.1039/c1cc13980k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C28 H22 N2 O4 '
_chemical_formula_sum            'C28 H22 N2 O4'
_chemical_formula_weight         450.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.728(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.399(4)
_cell_length_b                   21.609(8)
_cell_length_c                   13.165(6)
_cell_measurement_reflns_used    7716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      1.8
_cell_volume                     3136(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.2'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'VariMax 50 kV 24 mA Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51398
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+4.9286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                6162
_reflns_number_total             7180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13980k.txt
_cod_data_source_block           katsuta
_cod_original_formula_sum        'C28 H22 N2 O4 '
_cod_database_code               7106829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4755(2) 0.59765(11) 0.0573(2) 0.0324(6) Uani 1 1 d . . .
O2 O 0.1388(2) 0.69995(10) 0.0807(2) 0.0335(6) Uani 1 1 d . . .
O3 O -0.1055(2) 0.39850(12) 0.1485(2) 0.0386(6) Uani 1 1 d . . .
O4 O 0.2668(2) 0.34450(15) 0.3225(3) 0.0780(13) Uani 1 1 d . . .
O5 O 0.1940(3) 0.39773(14) 0.5268(3) 0.0686(11) Uani 1 1 d . . .
O6 O 0.5734(2) 0.34774(11) 0.70340(18) 0.0295(5) Uani 1 1 d . . .
N1 N 0.3011(2) 0.64731(11) 0.0552(2) 0.0215(5) Uani 1 1 d . . .
N2 N 0.0792(2) 0.38002(12) 0.2556(2) 0.0210(5) Uani 1 1 d . . .
N3 N 0.3836(2) 0.37060(12) 0.6081(2) 0.0247(6) Uani 1 1 d . . .
C1 C 0.4668(3) 0.40153(14) 0.2900(2) 0.0229(6) Uani 1 1 d . . .
H1 H 0.4397(11) 0.3653(14) 0.3179(11) 0.027 Uiso 1 1 d R . .
C2 C 0.5883(3) 0.40979(15) 0.3013(2) 0.0239(7) Uani 1 1 d . . .
H2 H 0.647(2) 0.3776(12) 0.3386(14) 0.029 Uiso 1 1 d R . .
C3 C 0.6313(3) 0.46331(15) 0.2610(2) 0.0249(7) Uani 1 1 d . . .
H3 H 0.723(3) 0.4699(3) 0.2717(5) 0.030 Uiso 1 1 d R . .
C4 C 0.5517(3) 0.50602(15) 0.2082(2) 0.0235(6) Uani 1 1 d . . .
H4 H 0.5829(12) 0.5419(14) 0.1797(11) 0.028 Uiso 1 1 d R . .
C5 C 0.4229(3) 0.50013(14) 0.1930(2) 0.0189(6) Uani 1 1 d . . .
C6 C 0.3400(3) 0.54564(14) 0.1418(2) 0.0197(6) Uani 1 1 d . . .
C7 C 0.2161(3) 0.54110(14) 0.1398(2) 0.0202(6) Uani 1 1 d . . .
C8 C 0.1356(3) 0.59034(13) 0.1013(2) 0.0195(6) Uani 1 1 d . . .
C9 C 0.0094(3) 0.58390(14) 0.0870(2) 0.0214(6) Uani 1 1 d . . .
C10 C -0.0752(3) 0.63149(15) 0.0412(3) 0.0262(7) Uani 1 1 d . . .
H10 H -0.0454(12) 0.6706(16) 0.0222(8) 0.031 Uiso 1 1 d R . .
C11 C -0.1974(3) 0.62230(16) 0.0240(3) 0.0287(7) Uani 1 1 d . . .
H11 H -0.252(2) 0.6547(13) -0.0078(13) 0.034 Uiso 1 1 d R . .
C12 C -0.2441(3) 0.56643(16) 0.0520(2) 0.0263(7) Uani 1 1 d . . .
H12 H -0.334(3) 0.5610(3) 0.0399(5) 0.032 Uiso 1 1 d R . .
C13 C -0.1675(3) 0.51970(15) 0.0957(2) 0.0231(6) Uani 1 1 d . . .
H13 H -0.2010(13) 0.4814(15) 0.1147(8) 0.028 Uiso 1 1 d R . .
C14 C -0.0384(3) 0.52571(14) 0.1141(2) 0.0203(6) Uani 1 1 d . . .
C15 C 0.0434(3) 0.47805(14) 0.1588(2) 0.0196(6) Uani 1 1 d . . .
C16 C 0.1703(3) 0.48539(13) 0.1762(2) 0.0189(6) Uani 1 1 d . . .
C17 C 0.2530(3) 0.43912(14) 0.2265(2) 0.0187(6) Uani 1 1 d . . .
C18 C 0.3789(3) 0.44614(14) 0.2372(2) 0.0191(6) Uani 1 1 d . . .
C19 C 0.3788(3) 0.59775(14) 0.0826(2) 0.0225(6) Uani 1 1 d . . .
C20 C 0.1889(3) 0.65012(14) 0.0789(3) 0.0241(7) Uani 1 1 d . . .
C21 C -0.0021(3) 0.41708(15) 0.1856(3) 0.0253(7) Uani 1 1 d . . .
C22 C 0.2041(3) 0.38450(15) 0.2716(3) 0.0283(7) Uani 1 1 d . . .
C23 C 0.3387(3) 0.70327(15) 0.0041(3) 0.0270(7) Uani 1 1 d . . .
H23 H 0.263(3) 0.7321(11) -0.0146(7) 0.032 Uiso 1 1 d R . .
C24 C 0.3686(3) 0.68843(17) -0.0994(3) 0.0319(8) Uani 1 1 d . . .
H24A H 0.451(2) 0.6663(11) -0.0848(4) 0.048 Uiso 1 1 d R . .
H24B H 0.373(2) 0.7289(9) -0.1399(13) 0.048 Uiso 1 1 d R . .
H24C H 0.3024(19) 0.6601(11) -0.1437(13) 0.048 Uiso 1 1 d R . .
C25 C 0.4372(4) 0.73969(17) 0.0796(3) 0.0364(9) Uani 1 1 d . . .
H25A H 0.4108(12) 0.7487(11) 0.1463(18) 0.055 Uiso 1 1 d R . .
H25B H 0.4516(17) 0.7802(11) 0.0455(11) 0.055 Uiso 1 1 d R . .
H25C H 0.515(2) 0.7146(8) 0.0977(17) 0.055 Uiso 1 1 d R . .
C26 C 0.0308(3) 0.32657(14) 0.3053(3) 0.0235(7) Uani 1 1 d . . .
H26 H 0.100(3) 0.3107(6) 0.362(2) 0.028 Uiso 1 1 d R . .
C27 C -0.0098(3) 0.27336(15) 0.2287(3) 0.0311(8) Uani 1 1 d . . .
H27A H -0.083(2) 0.2862(5) 0.1729(16) 0.047 Uiso 1 1 d R . .
H27B H -0.030(2) 0.2366(9) 0.2673(9) 0.047 Uiso 1 1 d R . .
H27C H 0.0573(17) 0.2622(8) 0.1955(16) 0.047 Uiso 1 1 d R . .
C28 C -0.0667(3) 0.34720(16) 0.3585(3) 0.0326(8) Uani 1 1 d . . .
H28A H -0.0373(11) 0.3843(11) 0.4035(19) 0.049 Uiso 1 1 d R . .
H28B H -0.0844(17) 0.3127(9) 0.4034(19) 0.049 Uiso 1 1 d R . .
H28C H -0.1424(19) 0.3581(11) 0.3036(12) 0.049 Uiso 1 1 d R . .
C29 C 0.2366(3) 0.62056(16) 0.3780(3) 0.0272(7) Uani 1 1 d . . .
H29 H 0.2694(13) 0.6600(15) 0.3559(9) 0.033 Uiso 1 1 d R . .
C30 C 0.1162(3) 0.61488(17) 0.3703(3) 0.0317(8) Uani 1 1 d . . .
H30 H 0.063(2) 0.6498(15) 0.3444(11) 0.038 Uiso 1 1 d R . .
C31 C 0.0662(3) 0.55956(17) 0.3987(3) 0.0312(8) Uani 1 1 d . . .
H31 H -0.019(4) 0.5558(2) 0.3878(5) 0.037 Uiso 1 1 d R . .
C32 C 0.1394(3) 0.51190(16) 0.4414(3) 0.0269(7) Uani 1 1 d . . .
H32 H 0.1027(15) 0.4745(15) 0.4621(9) 0.032 Uiso 1 1 d R . .
C33 C 0.2692(3) 0.51395(14) 0.4574(2) 0.0228(6) Uani 1 1 d . . .
C34 C 0.3487(3) 0.46738(14) 0.5069(2) 0.0219(6) Uani 1 1 d . . .
C35 C 0.4756(3) 0.47389(13) 0.5212(2) 0.0199(6) Uani 1 1 d . . .
C36 C 0.5567(3) 0.42812(14) 0.5767(2) 0.0223(6) Uani 1 1 d . . .
C37 C 0.6818(3) 0.43064(14) 0.5816(2) 0.0217(6) Uani 1 1 d . . .
C38 C 0.3009(3) 0.41046(15) 0.5448(3) 0.0282(7) Uani 1 1 d . A .
C39 C 0.5081(3) 0.37917(14) 0.6343(2) 0.0237(6) Uani 1 1 d . A .
C40 C 0.3367(3) 0.31724(16) 0.6592(3) 0.0319(8) Uani 0.47(3) 1 d PDU A 1
H40 H 0.4086 0.3018 0.7138 0.038 Uiso 0.47(3) 1 calc PR A 1
C41 C 0.295(2) 0.2639(7) 0.5908(15) 0.078(6) Uani 0.47(3) 1 d PDU A 1
H41A H 0.2824 0.2286 0.6334 0.116 Uiso 0.47(3) 1 calc PR A 1
H41B H 0.3566 0.2532 0.5534 0.116 Uiso 0.47(3) 1 calc PR A 1
H41C H 0.2189 0.2742 0.5398 0.116 Uiso 0.47(3) 1 calc PR A 1
C42 C 0.2483(18) 0.3400(9) 0.7203(13) 0.057(6) Uani 0.47(3) 1 d PDU A 1
H42A H 0.1728 0.3533 0.6710 0.085 Uiso 0.47(3) 1 calc PR A 1
H42B H 0.2843 0.3749 0.7649 0.085 Uiso 0.47(3) 1 calc PR A 1
H42C H 0.2309 0.3064 0.7643 0.085 Uiso 0.47(3) 1 calc PR A 1
C40A C 0.3367(3) 0.31724(16) 0.6592(3) 0.0319(8) Uani 0.53(3) 1 d PDU A 2
H40A H 0.4089 0.2910 0.6911 0.038 Uiso 0.53(3) 1 calc PR A 2
C41A C 0.2512(11) 0.2763(4) 0.5763(7) 0.029(2) Uani 0.53(3) 1 d PDU A 2
H41D H 0.2432 0.2356 0.6067 0.043 Uiso 0.53(3) 1 calc PR A 2
H41E H 0.2848 0.2713 0.5153 0.043 Uiso 0.53(3) 1 calc PR A 2
H41F H 0.1712 0.2959 0.5543 0.043 Uiso 0.53(3) 1 calc PR A 2
C42A C 0.2819(12) 0.3347(8) 0.7477(9) 0.030(3) Uani 0.53(3) 1 d PDU A 2
H42D H 0.2118 0.3618 0.7211 0.044 Uiso 0.53(3) 1 calc PR A 2
H42E H 0.3425 0.3566 0.8021 0.044 Uiso 0.53(3) 1 calc PR A 2
H42F H 0.2558 0.2973 0.7777 0.044 Uiso 0.53(3) 1 calc PR A 2
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables 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
_geom_angle_publ_flag
C19 N1 C20 122.8(3) . . ?
C19 N1 C23 120.4(3) . . ?
C20 N1 C23 116.7(3) . . ?
C21 N2 C22 123.2(3) . . ?
C21 N2 C26 118.5(2) . . ?
C22 N2 C26 117.7(3) . . ?
C39 N3 C38 124.3(3) . . ?
C39 N3 C40 116.8(3) . . ?
C38 N3 C40 118.8(3) . . ?
C2 C1 C18 121.9(3) . . ?
C2 C1 H1 119.1 . . ?
C18 C1 H1 119.1 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 122.6(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 C18 119.7(3) . . ?
C4 C5 C18 117.4(3) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 C19 118.0(3) . . ?
C5 C6 C19 121.4(3) . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 C16 119.9(3) . . ?
C8 C7 C16 119.4(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 C20 120.9(3) . . ?
C7 C8 C20 117.7(3) . . ?
C8 C9 C10 122.6(3) . . ?
C8 C9 C14 119.2(3) . . ?
C10 C9 C14 118.1(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 122.9(3) . . ?
C15 C14 C9 119.0(3) . . ?
C13 C14 C9 118.0(3) . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 C21 120.7(3) . . ?
C16 C15 C21 117.6(3) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 C7 118.8(3) . . ?
C17 C16 C7 119.3(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 C22 121.2(3) . . ?
C16 C17 C22 118.2(3) . . ?
C17 C18 C1 122.8(3) . . ?
C17 C18 C5 119.5(3) . . ?
C1 C18 C5 117.7(3) . . ?
O1 C19 N1 119.5(3) . . ?
O1 C19 C6 122.9(3) . . ?
N1 C19 C6 117.7(3) . . ?
O2 C20 N1 120.2(3) . . ?
O2 C20 C8 123.0(3) . . ?
N1 C20 C8 116.8(3) . . ?
O3 C21 N2 119.4(3) . . ?
O3 C21 C15 123.6(3) . . ?
N2 C21 C15 117.0(3) . . ?
O4 C22 N2 118.2(3) . . ?
O4 C22 C17 123.9(3) . . ?
N2 C22 C17 117.9(3) . . ?
N1 C23 C25 111.9(3) . . ?
N1 C23 C24 112.8(3) . . ?
C25 C23 C24 113.5(3) . . ?
N1 C23 H23 106.0 . . ?
C25 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C27 112.1(3) . . ?
N2 C26 C28 111.6(3) . . ?
C27 C26 C28 113.0(3) . . ?
N2 C26 H26 106.5 . . ?
C27 C26 H26 106.5 . . ?
C28 C26 H26 106.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C37 119.9(3) . 3_666 ?
C30 C29 H29 120.0 . . ?
C37 C29 H29 120.0 3_666 . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 122.6(3) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 124.4(3) . . ?
C34 C33 C37 119.4(3) . 3_666 ?
C32 C33 C37 116.2(3) . 3_666 ?
C33 C34 C35 120.6(3) . . ?
C33 C34 C38 120.2(3) . . ?
C35 C34 C38 119.2(3) . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 C35 120.7(3) . 3_666 ?
C36 C35 C35 118.8(3) . 3_666 ?
C37 C36 C35 120.9(3) . . ?
C37 C36 C39 120.5(3) . . ?
C35 C36 C39 118.6(3) . . ?
C36 C37 C29 122.1(3) . 3_666 ?
C36 C37 C33 119.0(3) . 3_666 ?
C29 C37 C33 118.9(3) 3_666 3_666 ?
O5 C38 N3 118.2(3) . . ?
O5 C38 C34 124.0(3) . . ?
N3 C38 C34 117.7(3) . . ?
O6 C39 N3 120.1(3) . . ?
O6 C39 C36 122.6(3) . . ?
N3 C39 C36 117.4(3) . . ?
C41 C40 N3 115.2(8) . . ?
C41 C40 C42 115.2(10) . . ?
N3 C40 C42 110.3(8) . . ?
C41 C40 H40 105.0 . . ?
N3 C40 H40 105.0 . . ?
C42 C40 H40 105.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.229(4) . ?
O2 C20 1.222(4) . ?
O3 C21 1.223(4) . ?
O4 C22 1.210(4) . ?
O5 C38 1.212(4) . ?
O6 C39 1.225(4) . ?
N1 C19 1.378(4) . ?
N1 C20 1.393(4) . ?
N1 C23 1.499(4) . ?
N2 C21 1.384(4) . ?
N2 C22 1.389(4) . ?
N2 C26 1.500(4) . ?
N3 C39 1.385(4) . ?
N3 C38 1.388(4) . ?
N3 C40 1.500(4) . ?
C1 C2 1.367(4) . ?
C1 C18 1.436(4) . ?
C1 H1 0.9484 . ?
C2 C3 1.411(4) . ?
C2 H2 1.0057 . ?
C3 C4 1.356(4) . ?
C3 H3 1.0237 . ?
C4 C5 1.436(4) . ?
C4 H4 0.9685 . ?
C5 C6 1.410(4) . ?
C5 C18 1.449(4) . ?
C6 C7 1.409(4) . ?
C6 C19 1.499(4) . ?
C7 C8 1.413(4) . ?
C7 C16 1.442(4) . ?
C8 C9 1.410(4) . ?
C8 C20 1.488(4) . ?
C9 C10 1.434(4) . ?
C9 C14 1.450(4) . ?
C10 C11 1.367(5) . ?
C10 H10 0.9681 . ?
C11 C12 1.406(5) . ?
C11 H11 0.9622 . ?
C12 C13 1.363(4) . ?
C12 H12 1.0005 . ?
C13 C14 1.435(4) . ?
C13 H13 0.9704 . ?
C14 C15 1.414(4) . ?
C15 C16 1.414(4) . ?
C15 C21 1.491(4) . ?
C16 C17 1.418(4) . ?
C17 C18 1.415(4) . ?
C17 C22 1.491(4) . ?
C23 C25 1.516(5) . ?
C23 C24 1.521(5) . ?
C23 H23 1.0418 . ?
C24 H24A 1.0304 . ?
C24 H24B 1.0304 . ?
C24 H24C 1.0304 . ?
C25 H25A 1.0168 . ?
C25 H25B 1.0168 . ?
C25 H25C 1.0168 . ?
C26 C27 1.522(5) . ?
C26 C28 1.523(5) . ?
C26 H26 0.9944 . ?
C27 H27A 1.0016 . ?
C27 H27B 1.0016 . ?
C27 H27C 1.0016 . ?
C28 H28A 1.0031 . ?
C28 H28B 1.0031 . ?
C28 H28C 1.0031 . ?
C29 C30 1.355(5) . ?
C29 C37 1.456(4) 3_666 ?
C29 H29 1.0026 . ?
C30 C31 1.415(5) . ?
C30 H30 0.9758 . ?
C31 C32 1.354(5) . ?
C31 H31 0.9531 . ?
C32 C33 1.441(4) . ?
C32 H32 0.9800 . ?
C33 C34 1.399(4) . ?
C33 C37 1.468(4) 3_666 ?
C34 C35 1.418(4) . ?
C34 C38 1.483(4) . ?
C35 C36 1.422(4) . ?
C35 C35 1.433(6) 3_666 ?
C36 C37 1.412(4) . ?
C36 C39 1.488(4) . ?
C37 C29 1.456(4) 3_666 ?
C37 C33 1.468(4) 3_666 ?
C40 C41 1.464(12) . ?
C40 C42 1.522(12) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 0.2(5) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
C3 C4 C5 C18 0.4(4) . . . . ?
C4 C5 C6 C7 -172.5(3) . . . . ?
C18 C5 C6 C7 4.4(4) . . . . ?
C4 C5 C6 C19 11.4(4) . . . . ?
C18 C5 C6 C19 -171.7(3) . . . . ?
C5 C6 C7 C8 171.5(3) . . . . ?
C19 C6 C7 C8 -12.2(4) . . . . ?
C5 C6 C7 C16 -9.3(4) . . . . ?
C19 C6 C7 C16 167.0(3) . . . . ?
C6 C7 C8 C9 172.4(3) . . . . ?
C16 C7 C8 C9 -6.8(4) . . . . ?
C6 C7 C8 C20 -9.4(4) . . . . ?
C16 C7 C8 C20 171.4(3) . . . . ?
C7 C8 C9 C10 -175.5(3) . . . . ?
C20 C8 C9 C10 6.3(4) . . . . ?
C7 C8 C9 C14 0.9(4) . . . . ?
C20 C8 C9 C14 -177.3(3) . . . . ?
C8 C9 C10 C11 176.8(3) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C12 C13 C14 C9 1.4(4) . . . . ?
C8 C9 C14 C15 3.1(4) . . . . ?
C10 C9 C14 C15 179.7(3) . . . . ?
C8 C9 C14 C13 -178.0(3) . . . . ?
C10 C9 C14 C13 -1.4(4) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
C9 C14 C15 C16 -1.0(4) . . . . ?
C13 C14 C15 C21 2.4(4) . . . . ?
C9 C14 C15 C21 -178.7(3) . . . . ?
C14 C15 C16 C17 176.3(3) . . . . ?
C21 C15 C16 C17 -5.9(4) . . . . ?
C14 C15 C16 C7 -4.9(4) . . . . ?
C21 C15 C16 C7 172.9(3) . . . . ?
C6 C7 C16 C15 -170.5(3) . . . . ?
C8 C7 C16 C15 8.8(4) . . . . ?
C6 C7 C16 C17 8.3(4) . . . . ?
C8 C7 C16 C17 -172.4(3) . . . . ?
C15 C16 C17 C18 176.2(3) . . . . ?
C7 C16 C17 C18 -2.6(4) . . . . ?
C15 C16 C17 C22 -6.4(4) . . . . ?
C7 C16 C17 C22 174.8(3) . . . . ?
C16 C17 C18 C1 178.2(3) . . . . ?
C22 C17 C18 C1 0.9(4) . . . . ?
C16 C17 C18 C5 -2.2(4) . . . . ?
C22 C17 C18 C5 -179.5(3) . . . . ?
C2 C1 C18 C17 -178.7(3) . . . . ?
C2 C1 C18 C5 1.7(4) . . . . ?
C6 C5 C18 C17 1.4(4) . . . . ?
C4 C5 C18 C17 178.4(3) . . . . ?
C6 C5 C18 C1 -179.0(3) . . . . ?
C4 C5 C18 C1 -2.0(4) . . . . ?
C20 N1 C19 O1 178.4(3) . . . . ?
C23 N1 C19 O1 -5.8(4) . . . . ?
C20 N1 C19 C6 -1.0(4) . . . . ?
C23 N1 C19 C6 174.8(3) . . . . ?
C7 C6 C19 O1 -161.4(3) . . . . ?
C5 C6 C19 O1 14.8(5) . . . . ?
C7 C6 C19 N1 18.1(4) . . . . ?
C5 C6 C19 N1 -165.8(3) . . . . ?
C19 N1 C20 O2 159.4(3) . . . . ?
C23 N1 C20 O2 -16.6(4) . . . . ?
C19 N1 C20 C8 -20.6(4) . . . . ?
C23 N1 C20 C8 163.4(3) . . . . ?
C9 C8 C20 O2 24.2(5) . . . . ?
C7 C8 C20 O2 -154.1(3) . . . . ?
C9 C8 C20 N1 -155.8(3) . . . . ?
C7 C8 C20 N1 25.9(4) . . . . ?
C22 N2 C21 O3 155.1(3) . . . . ?
C26 N2 C21 O3 -15.9(4) . . . . ?
C22 N2 C21 C15 -24.1(4) . . . . ?
C26 N2 C21 C15 164.9(3) . . . . ?
C14 C15 C21 O3 19.3(5) . . . . ?
C16 C15 C21 O3 -158.5(3) . . . . ?
C14 C15 C21 N2 -161.5(3) . . . . ?
C16 C15 C21 N2 20.7(4) . . . . ?
C21 N2 C22 O4 -169.5(4) . . . . ?
C26 N2 C22 O4 1.6(5) . . . . ?
C21 N2 C22 C17 11.7(5) . . . . ?
C26 N2 C22 C17 -177.2(3) . . . . ?
C18 C17 C22 O4 2.8(6) . . . . ?
C16 C17 C22 O4 -174.6(4) . . . . ?
C18 C17 C22 N2 -178.4(3) . . . . ?
C16 C17 C22 N2 4.2(4) . . . . ?
C19 N1 C23 C25 -69.8(4) . . . . ?
C20 N1 C23 C25 106.2(3) . . . . ?
C19 N1 C23 C24 59.7(4) . . . . ?
C20 N1 C23 C24 -124.3(3) . . . . ?
C21 N2 C26 C27 74.1(4) . . . . ?
C22 N2 C26 C27 -97.4(3) . . . . ?
C21 N2 C26 C28 -53.8(4) . . . . ?
C22 N2 C26 C28 134.7(3) . . . . ?
C37 C29 C30 C31 -1.3(5) 3_666 . . . ?
C29 C30 C31 C32 4.4(5) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C31 C32 C33 C34 176.0(3) . . . . ?
C31 C32 C33 C37 -3.9(5) . . . 3_666 ?
C32 C33 C34 C35 -178.7(3) . . . . ?
C37 C33 C34 C35 1.2(4) 3_666 . . . ?
C32 C33 C34 C38 1.4(5) . . . . ?
C37 C33 C34 C38 -178.7(3) 3_666 . . . ?
C33 C34 C35 C36 176.5(3) . . . . ?
C38 C34 C35 C36 -3.6(4) . . . . ?
C33 C34 C35 C35 -4.6(5) . . . 3_666 ?
C38 C34 C35 C35 175.4(3) . . . 3_666 ?
C34 C35 C36 C37 173.0(3) . . . . ?
C35 C35 C36 C37 -6.0(5) 3_666 . . . ?
C34 C35 C36 C39 -10.1(4) . . . . ?
C35 C35 C36 C39 170.9(3) 3_666 . . . ?
C35 C36 C37 C29 -169.4(3) . . . 3_666 ?
C39 C36 C37 C29 13.7(4) . . . 3_666 ?
C35 C36 C37 C33 9.3(4) . . . 3_666 ?
C39 C36 C37 C33 -167.6(3) . . . 3_666 ?
C39 N3 C38 O5 179.4(4) . . . . ?
C40 N3 C38 O5 -5.6(5) . . . . ?
C39 N3 C38 C34 -3.0(5) . . . . ?
C40 N3 C38 C34 172.0(3) . . . . ?
C33 C34 C38 O5 7.8(5) . . . . ?
C35 C34 C38 O5 -172.1(4) . . . . ?
C33 C34 C38 N3 -169.6(3) . . . . ?
C35 C34 C38 N3 10.4(4) . . . . ?
C38 N3 C39 O6 168.3(3) . . . . ?
C40 N3 C39 O6 -6.8(4) . . . . ?
C38 N3 C39 C36 -10.6(4) . . . . ?
C40 N3 C39 C36 174.3(3) . . . . ?
C37 C36 C39 O6 15.2(5) . . . . ?
C35 C36 C39 O6 -161.7(3) . . . . ?
C37 C36 C39 N3 -165.9(3) . . . . ?
C35 C36 C39 N3 17.1(4) . . . . ?
C39 N3 C40 C41 -105.5(11) . . . . ?
C38 N3 C40 C41 79.1(12) . . . . ?
C39 N3 C40 C42 122.0(9) . . . . ?
C38 N3 C40 C42 -53.4(9) . . . . ?
