#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017295.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017295
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Unsolvated 5,10,15,20-tetra-4-pyridylporphyrin, its sesquihydrate and
 its 2-chlorophenol disolvate: conformational versatility of the ligand
;
_journal_coeditor_code           GD3300
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o447
_journal_page_last               o452
_journal_paper_doi               10.1107/S0108270109030753
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C40 H26 N8'
_chemical_formula_moiety         'C40 H26 N8'
_chemical_formula_sum            'C40 H26 N8'
_chemical_formula_weight         618.69
_chemical_name_systematic
;
5,10,15,20-tetra-4-pyridylporphyrin
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.2786(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6042(2)
_cell_length_b                   20.8734(4)
_cell_length_c                   11.4525(2)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.95
_cell_volume                     2916.02(9)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
Mercury (Macrae et al.,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16180
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0493
_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)+(0.0818P)²+0.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3032
_reflns_number_total             3456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gd3300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017295
_cod_database_fobs_code          2017295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0339(2) 0.24370(14) -0.2566(3) 0.0202(6) Uani d . 1 . .
C C2 0.0474(2) 0.31233(14) -0.2507(3) 0.0212(6) Uani d . 1 . .
H H2 0.0304 0.3405 -0.3223 0.025 Uiso calc R 1 . .
C C3 0.0891(3) 0.32897(14) -0.1234(3) 0.0220(6) Uani d . 1 . .
H H3 0.1051 0.3712 -0.0890 0.026 Uiso calc R 1 . .
C C4 0.1048(3) 0.27065(14) -0.0497(3) 0.0201(6) Uani d . 1 . .
C C5 0.1562(2) 0.26725(13) 0.0868(3) 0.0187(6) Uani d . 1 . .
C C6 0.1961(2) 0.21059(14) 0.1593(3) 0.0200(6) Uani d . 1 . .
C C7 0.2548(3) 0.20409(15) 0.2989(3) 0.0226(6) Uani d . 1 . .
H H7 0.2692 0.2372 0.3613 0.027 Uiso calc R 1 . .
C C8 0.2858(2) 0.14173(14) 0.3243(3) 0.0211(6) Uani d . 1 . .
H H8 0.3281 0.1238 0.4080 0.025 Uiso calc R 1 . .
C C9 0.2437(2) 0.10768(14) 0.2032(3) 0.0187(6) Uani d . 1 . .
C C10 0.2487(2) 0.04133(14) 0.1888(3) 0.0201(6) Uani d . 1 . .
C C11 0.1829(3) 0.00596(15) 0.0776(3) 0.0215(6) Uani d . 1 . .
C C12 0.1829(3) -0.06329(14) 0.0671(3) 0.0231(6) Uani d . 1 . .
H H12 0.2313 -0.0922 0.1305 0.028 Uiso calc R 1 . .
C C13 0.1009(3) -0.07875(14) -0.0501(3) 0.0232(6) Uani d . 1 . .
H H13 0.0781 -0.1208 -0.0828 0.028 Uiso calc R 1 . .
C C14 0.0542(2) -0.01921(14) -0.1167(3) 0.0197(6) Uani d . 1 . .
C C15 -0.0269(2) -0.01431(14) -0.2459(3) 0.0202(6) Uani d . 1 . .
C C16 -0.0536(2) 0.04217(14) -0.3198(3) 0.0209(6) Uani d . 1 . .
C C17 -0.1245(3) 0.04743(15) -0.4573(3) 0.0231(6) Uani d . 1 . .
H H17 -0.1688 0.0143 -0.5125 0.028 Uiso calc R 1 . .
C C18 -0.1163(3) 0.10833(14) -0.4936(3) 0.0220(6) Uani d . 1 . .
H H18 -0.1517 0.1251 -0.5795 0.026 Uiso calc R 1 . .
C C19 -0.0445(2) 0.14280(14) -0.3792(3) 0.0190(6) Uani d . 1 . .
C C20 -0.0180(2) 0.20798(13) -0.3725(3) 0.0183(6) Uani d . 1 . .
N N21 0.0704(2) 0.21949(12) -0.1329(2) 0.0200(5) Uani d . 1 . .
H H21 0.0715 0.1789 -0.1114 0.024 Uiso calc PR 0.50 . .
N N22 0.1889(2) 0.15073(12) 0.1047(2) 0.0191(5) Uani d . 1 . .
H H22 0.1551 0.1417 0.0211 0.023 Uiso calc PR 0.50 . .
N N23 0.1046(2) 0.03168(12) -0.0365(2) 0.0209(5) Uani d . 1 . .
H H23 0.0898 0.0726 -0.0543 0.025 Uiso calc PR 0.50 . .
N N24 -0.0074(2) 0.10116(11) -0.2752(2) 0.0200(5) Uani d . 1 . .
H H24 0.0381 0.1107 -0.1942 0.024 Uiso calc PR 0.50 . .
C C25 0.1744(3) 0.32853(14) 0.1604(3) 0.0205(6) Uani d . 1 . .
C C26 0.0863(3) 0.36891(15) 0.1400(3) 0.0256(6) Uani d . 1 . .
H H26 0.0139 0.3575 0.0797 0.031 Uiso calc R 1 . .
C C27 0.1060(3) 0.42579(16) 0.2090(3) 0.0306(7) Uani d . 1 . .
H H27 0.0450 0.4524 0.1943 0.037 Uiso calc R 1 . .
N N28 0.2055(3) 0.44571(13) 0.2949(3) 0.0320(6) Uani d . 1 . .
C C29 0.2892(3) 0.40652(16) 0.3130(3) 0.0290(7) Uani d . 1 . .
H H29 0.3608 0.4194 0.3733 0.035 Uiso calc R 1 . .
C C30 0.2783(3) 0.34868(15) 0.2499(3) 0.0245(6) Uani d . 1 . .
H H30 0.3408 0.3229 0.2673 0.029 Uiso calc R 1 . .
C C31 0.3313(2) 0.00532(14) 0.3037(3) 0.0209(6) Uani d . 1 . .
C C32 0.4426(3) 0.01395(15) 0.3427(3) 0.0266(6) Uani d . 1 . .
H H32 0.4675 0.0436 0.2987 0.032 Uiso calc R 1 . .
C C33 0.5172(3) -0.02154(17) 0.4470(3) 0.0311(7) Uani d . 1 . .
H H33 0.5930 -0.0163 0.4704 0.037 Uiso calc R 1 . .
N N34 0.4889(2) -0.06267(14) 0.5166(3) 0.0304(6) Uani d . 1 . .
C C35 0.3813(3) -0.07006(17) 0.4785(3) 0.0301(7) Uani d . 1 . .
H H35 0.3589 -0.0989 0.5263 0.036 Uiso calc R 1 . .
C C36 0.3000(3) -0.03804(16) 0.3729(3) 0.0272(7) Uani d . 1 . .
H H36 0.2246 -0.0458 0.3489 0.033 Uiso calc R 1 . .
C C37 -0.0888(2) -0.07341(14) -0.3114(3) 0.0202(6) Uani d . 1 . .
C C38 -0.0404(3) -0.12450(15) -0.3452(3) 0.0251(6) Uani d . 1 . .
H H38 0.0350 -0.1229 -0.3259 0.030 Uiso calc R 1 . .
C C39 -0.1030(3) -0.17750(16) -0.4070(3) 0.0275(7) Uani d . 1 . .
H H39 -0.0682 -0.2119 -0.4284 0.033 Uiso calc R 1 . .
N N40 -0.2097(2) -0.18314(13) -0.4383(3) 0.0273(6) Uani d . 1 . .
C C41 -0.2552(3) -0.13438(15) -0.4046(3) 0.0248(6) Uani d . 1 . .
H H41 -0.3307 -0.1376 -0.4246 0.030 Uiso calc R 1 . .
C C42 -0.1997(2) -0.07922(14) -0.3421(3) 0.0220(6) Uani d . 1 . .
H H42 -0.2366 -0.0460 -0.3206 0.026 Uiso calc R 1 . .
C C43 -0.0491(3) 0.24248(14) -0.4984(3) 0.0207(6) Uani d . 1 . .
C C44 -0.1560(3) 0.25976(16) -0.5808(3) 0.0286(7) Uani d . 1 . .
H H44 -0.2139 0.2490 -0.5594 0.034 Uiso calc R 1 . .
C C45 -0.1778(3) 0.29275(18) -0.6945(3) 0.0347(8) Uani d . 1 . .
H H45 -0.2518 0.3036 -0.7498 0.042 Uiso calc R 1 . .
N N46 -0.1013(3) 0.31039(15) -0.7317(3) 0.0347(7) Uani d . 1 . .
C C47 0.0012(3) 0.29286(17) -0.6517(3) 0.0331(8) Uani d . 1 . .
H H47 0.0574 0.3043 -0.6756 0.040 Uiso calc R 1 . .
C C48 0.0314(3) 0.25937(15) -0.5369(3) 0.0260(6) Uani d . 1 . .
H H48 0.1059 0.2480 -0.4850 0.031 Uiso calc R 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N21 C1 C20 . . 125.3(3) ?
N21 C1 C2 . . 109.7(2) ?
C20 C1 C2 . . 124.8(3) ?
C3 C2 C1 . . 106.8(3) ?
C3 C2 H2 . . 126.6 ?
C1 C2 H2 . . 126.6 ?
C2 C3 C4 . . 107.2(3) ?
C2 C3 H3 . . 126.4 ?
C4 C3 H3 . . 126.4 ?
N21 C4 C5 . . 125.8(3) ?
N21 C4 C3 . . 109.5(2) ?
C5 C4 C3 . . 124.5(3) ?
C4 C5 C6 . . 124.8(3) ?
C4 C5 C25 . . 117.5(3) ?
C6 C5 C25 . . 117.6(2) ?
N22 C6 C5 . . 124.2(3) ?
N22 C6 C7 . . 108.0(3) ?
C5 C6 C7 . . 127.7(3) ?
C8 C7 C6 . . 107.1(3) ?
C8 C7 H7 . . 126.4 ?
C6 C7 H7 . . 126.4 ?
C7 C8 C9 . . 108.3(3) ?
C7 C8 H8 . . 125.8 ?
C9 C8 H8 . . 125.8 ?
N22 C9 C10 . . 126.0(3) ?
N22 C9 C8 . . 108.0(2) ?
C10 C9 C8 . . 125.8(3) ?
C9 C10 C11 . . 125.7(3) ?
C9 C10 C31 . . 116.7(2) ?
C11 C10 C31 . . 117.6(3) ?
N23 C11 C10 . . 124.9(3) ?
N23 C11 C12 . . 109.7(3) ?
C10 C11 C12 . . 125.3(3) ?
C13 C12 C11 . . 106.9(3) ?
C13 C12 H12 . . 126.6 ?
C11 C12 H12 . . 126.6 ?
C12 C13 C14 . . 107.1(3) ?
C12 C13 H13 . . 126.4 ?
C14 C13 H13 . . 126.4 ?
N23 C14 C15 . . 125.1(3) ?
N23 C14 C13 . . 109.8(3) ?
C15 C14 C13 . . 125.0(3) ?
C14 C15 C16 . . 124.8(3) ?
C14 C15 C37 . . 118.3(3) ?
C16 C15 C37 . . 116.9(2) ?
N24 C16 C15 . . 125.1(3) ?
N24 C16 C17 . . 108.2(3) ?
C15 C16 C17 . . 126.4(3) ?
C18 C17 C16 . . 107.5(3) ?
C18 C17 H17 . . 126.3 ?
C16 C17 H17 . . 126.3 ?
C17 C18 C19 . . 107.8(3) ?
C17 C18 H18 . . 126.1 ?
C19 C18 H18 . . 126.1 ?
N24 C19 C20 . . 125.3(3) ?
N24 C19 C18 . . 108.3(2) ?
C20 C19 C18 . . 126.3(3) ?
C19 C20 C1 . . 125.1(3) ?
C19 C20 C43 . . 117.3(3) ?
C1 C20 C43 . . 117.6(2) ?
C4 N21 C1 . . 106.7(2) ?
C4 N21 H21 . . 126.6 ?
C1 N21 H21 . . 126.6 ?
C9 N22 C6 . . 108.5(2) ?
C9 N22 H22 . . 125.8 ?
C6 N22 H22 . . 125.8 ?
C14 N23 C11 . . 106.3(3) ?
C14 N23 H23 . . 126.9 ?
C11 N23 H23 . . 126.9 ?
C16 N24 C19 . . 108.1(2) ?
C16 N24 H24 . . 125.9 ?
C19 N24 H24 . . 125.9 ?
C30 C25 C26 . . 117.1(3) ?
C30 C25 C5 . . 122.4(3) ?
C26 C25 C5 . . 120.5(3) ?
C27 C26 C25 . . 119.1(3) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
N28 C27 C26 . . 124.3(3) ?
N28 C27 H27 . . 117.9 ?
C26 C27 H27 . . 117.9 ?
C27 N28 C29 . . 115.9(3) ?
N28 C29 C30 . . 124.4(3) ?
N28 C29 H29 . . 117.8 ?
C30 C29 H29 . . 117.8 ?
C29 C30 C25 . . 119.2(3) ?
C29 C30 H30 . . 120.4 ?
C25 C30 H30 . . 120.4 ?
C36 C31 C32 . . 117.9(3) ?
C36 C31 C10 . . 121.9(3) ?
C32 C31 C10 . . 120.2(3) ?
C31 C32 C33 . . 119.0(3) ?
C31 C32 H32 . . 120.5 ?
C33 C32 H32 . . 120.5 ?
N34 C33 C32 . . 124.1(3) ?
N34 C33 H33 . . 118.0 ?
C32 C33 H33 . . 118.0 ?
C33 N34 C35 . . 116.2(3) ?
N34 C35 C36 . . 124.1(3) ?
N34 C35 H35 . . 118.0 ?
C36 C35 H35 . . 118.0 ?
C31 C36 C35 . . 118.7(3) ?
C31 C36 H36 . . 120.6 ?
C35 C36 H36 . . 120.6 ?
C38 C37 C42 . . 117.0(3) ?
C38 C37 C15 . . 122.8(3) ?
C42 C37 C15 . . 120.2(3) ?
C39 C38 C37 . . 119.6(3) ?
C39 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
N40 C39 C38 . . 123.8(3) ?
N40 C39 H39 . . 118.1 ?
C38 C39 H39 . . 118.1 ?
C39 N40 C41 . . 116.3(3) ?
N40 C41 C42 . . 124.4(3) ?
N40 C41 H41 . . 117.8 ?
C42 C41 H41 . . 117.8 ?
C41 C42 C37 . . 118.8(3) ?
C41 C42 H42 . . 120.6 ?
C37 C42 H42 . . 120.6 ?
C44 C43 C48 . . 116.9(3) ?
C44 C43 C20 . . 123.1(3) ?
C48 C43 C20 . . 120.0(3) ?
C45 C44 C43 . . 119.6(3) ?
C45 C44 H44 . . 120.2 ?
C43 C44 H44 . . 120.2 ?
N46 C45 C44 . . 124.3(3) ?
N46 C45 H45 . . 117.8 ?
C44 C45 H45 . . 117.8 ?
C47 N46 C45 . . 115.4(3) ?
N46 C47 C48 . . 124.9(3) ?
N46 C47 H47 . . 117.5 ?
C48 C47 H47 . . 117.5 ?
C47 C48 C43 . . 118.9(3) ?
C47 C48 H48 . . 120.5 ?
C43 C48 H48 . . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N21 . 1.373(4) ?
C1 C20 . 1.409(4) ?
C1 C2 . 1.442(4) ?
C2 C3 . 1.355(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.442(4) ?
C3 H3 . 0.9500 ?
C4 N21 . 1.369(4) ?
C4 C5 . 1.403(4) ?
C5 C6 . 1.408(4) ?
C5 C25 . 1.491(4) ?
C6 N22 . 1.381(4) ?
C6 C7 . 1.443(4) ?
C7 C8 . 1.359(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.433(4) ?
C8 H8 . 0.9500 ?
C9 N22 . 1.375(4) ?
C9 C10 . 1.400(4) ?
C10 C11 . 1.399(4) ?
C10 C31 . 1.500(4) ?
C11 N23 . 1.378(4) ?
C11 C12 . 1.451(4) ?
C12 C13 . 1.351(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.449(4) ?
C13 H13 . 0.9500 ?
C14 N23 . 1.373(4) ?
C14 C15 . 1.404(4) ?
C15 C16 . 1.403(4) ?
C15 C37 . 1.495(4) ?
C16 N24 . 1.374(4) ?
C16 C17 . 1.441(4) ?
C17 C18 . 1.357(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.433(4) ?
C18 H18 . 0.9500 ?
C19 N24 . 1.377(4) ?
C19 C20 . 1.401(4) ?
C20 C43 . 1.496(4) ?
N21 H21 . 0.8800 ?
N22 H22 . 0.8800 ?
N23 H23 . 0.8800 ?
N24 H24 . 0.8800 ?
C25 C30 . 1.393(4) ?
C25 C26 . 1.398(4) ?
C26 C27 . 1.385(4) ?
C26 H26 . 0.9500 ?
C27 N28 . 1.339(5) ?
C27 H27 . 0.9500 ?
N28 C29 . 1.342(5) ?
C29 C30 . 1.381(4) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C36 . 1.388(4) ?
C31 C32 . 1.389(5) ?
C32 C33 . 1.390(4) ?
C32 H32 . 0.9500 ?
C33 N34 . 1.339(5) ?
C33 H33 . 0.9500 ?
N34 C35 . 1.338(5) ?
C35 C36 . 1.396(5) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.394(4) ?
C37 C42 . 1.395(4) ?
C38 C39 . 1.384(4) ?
C38 H38 . 0.9500 ?
C39 N40 . 1.336(4) ?
C39 H39 . 0.9500 ?
N40 C41 . 1.335(4) ?
C41 C42 . 1.389(4) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C44 . 1.385(4) ?
C43 C48 . 1.396(4) ?
C44 C45 . 1.384(4) ?
C44 H44 . 0.9500 ?
C45 N46 . 1.338(5) ?
C45 H45 . 0.9500 ?
N46 C47 . 1.337(5) ?
C47 C48 . 1.381(5) ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
