#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:04:23 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060902.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_7060902
loop_
_publ_author_name
'Bao, Changjiang'
'Li, Yanwei'
'Li, Yanhui'
'Si, Zhenjun'
'Zhang, Yanru'
'Chen, Changshun'
'Wang, Lei'
'Duan, Qian'
_publ_section_title
;
 A series of asymmetric and symmetric porphyrin derivatives: one-pot
 synthesis, nonlinear optical and optical limiting properties
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16030
_journal_page_last               16038
_journal_paper_doi               10.1039/D1NJ02632A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C48 H34 N4 O4, O2'
_chemical_formula_sum            'C48 H34 N4 O6'
_chemical_formula_weight         762.79
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-06 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.737(5)
_cell_angle_beta                 103.106(5)
_cell_angle_gamma                94.789(5)
_cell_formula_units_Z            1
_cell_length_a                   6.424(5)
_cell_length_b                   12.641(5)
_cell_length_c                   12.760(5)
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.28
_cell_volume                     993.0(10)
_computing_cell_refinement       3
_computing_data_collection       9824
_computing_data_reduction        513
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27163
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9824
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1053P)²+0.8093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                6039
_reflns_number_total             9824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj02632a2.cif
_cod_data_source_block           mo_liyw160928_0m
_cod_depositor_comments          'Adding full bibliography for 7060902.cif.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7060902
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.8208(12) 0.2727(6) 0.2830(6) 0.0345(16) Uani 1 1 d . . .
C2 C 1.6479(10) 0.3402(5) 0.2470(5) 0.0235(13) Uani 1 1 d . . .
C3 C 1.7177(10) 0.4524(5) 0.2615(5) 0.0263(14) Uani 1 1 d . . .
H3 H 1.8623 0.4779 0.2901 0.032 Uiso 1 1 calc R . .
C4 C 1.5657(10) 0.5249(5) 0.2323(5) 0.0265(14) Uani 1 1 d . . .
H4 H 1.6111 0.5980 0.2409 0.032 Uiso 1 1 calc R . .
C5 C 1.3521(9) 0.4877(5) 0.1914(5) 0.0200(13) Uani 1 1 d . . .
C6 C 1.2848(10) 0.3763(5) 0.1776(5) 0.0256(14) Uani 1 1 d . . .
H6 H 1.1403 0.3499 0.1503 0.031 Uiso 1 1 calc R . .
C7 C 1.4390(10) 0.3063(5) 0.2055(5) 0.0246(14) Uani 1 1 d . . .
H7 H 1.3940 0.2329 0.1948 0.030 Uiso 1 1 calc R . .
C8 C 1.1841(10) 0.5624(5) 0.1645(5) 0.0232(13) Uani 1 1 d . . .
C9 C 1.1547(9) 0.6321(4) 0.2544(5) 0.0196(13) Uani 1 1 d . . .
C10 C 1.2616(10) 0.6382(5) 0.3644(6) 0.0325(16) Uani 1 1 d . . .
H10 H 1.3768 0.6014 0.3910 0.039 Uiso 1 1 calc R . .
C11 C 1.1682(10) 0.7066(6) 0.4247(5) 0.0349(17) Uani 1 1 d . . .
H11 H 1.2063 0.7239 0.5002 0.042 Uiso 1 1 calc R . .
C12 C 0.9971(10) 0.7490(5) 0.3514(5) 0.0241(14) Uani 1 1 d . . .
C13 C 0.8584(10) 0.8179(5) 0.3804(5) 0.0250(14) Uani 1 1 d . . .
C14 C 0.9037(10) 0.8666(5) 0.4987(5) 0.0290(15) Uani 1 1 d . . .
C15 C 0.7652(11) 0.8451(6) 0.5630(5) 0.0315(15) Uani 1 1 d . . .
H15 H 0.6439 0.7952 0.5344 0.038 Uiso 1 1 calc R . .
C16 C 0.8034(14) 0.8971(7) 0.6709(6) 0.049(2) Uani 1 1 d . . .
H16 H 0.7049 0.8857 0.7128 0.059 Uiso 1 1 calc R . .
C17 C 0.9961(14) 0.9676(8) 0.7144(6) 0.058(3) Uani 1 1 d . . .
H17 H 1.0312 0.9981 0.7877 0.069 Uiso 1 1 calc R . .
C18 C 1.1280(14) 0.9908(7) 0.6510(6) 0.059(3) Uani 1 1 d . . .
H18 H 1.2443 1.0439 0.6777 0.071 Uiso 1 1 calc R . .
C19 C 1.0907(12) 0.9338(7) 0.5420(6) 0.052(2) Uani 1 1 d . . .
H19 H 1.1924 0.9425 0.5013 0.063 Uiso 1 1 calc R . .
C20 C 0.6716(10) 0.8418(5) 0.3113(5) 0.0207(13) Uani 1 1 d . . .
C21 C 0.5323(10) 0.9181(5) 0.3443(5) 0.0263(14) Uani 1 1 d . . .
H21 H 0.5466 0.9554 0.4140 0.032 Uiso 1 1 calc R . .
C22 C 0.3765(10) 0.9247(6) 0.2535(5) 0.0294(15) Uani 1 1 d . . .
H22 H 0.2592 0.9637 0.2495 0.035 Uiso 1 1 calc R . .
C23 C 0.4337(10) 0.8567(5) 0.1628(5) 0.0245(14) Uani 1 1 d . . .
C24 C 0.3081(10) 0.8459(5) 0.0543(5) 0.0217(13) Uani 1 1 d . . .
C25 C 0.1457(10) 0.9208(5) 0.0280(5) 0.0256(14) Uani 1 1 d . . .
C26 C -0.0743(10) 0.8826(5) -0.0151(5) 0.0272(14) Uani 1 1 d . . .
H26 H -0.1190 0.8093 -0.0243 0.033 Uiso 1 1 calc R . .
C27 C -0.2219(10) 0.9514(6) -0.0432(5) 0.0309(16) Uani 1 1 d . . .
H27 H -0.3655 0.9247 -0.0731 0.037 Uiso 1 1 calc R . .
C28 C -0.1606(10) 1.0589(5) -0.0279(5) 0.0228(13) Uani 1 1 d . . .
C29 C 0.0604(9) 1.1012(5) 0.0146(5) 0.0279(15) Uani 1 1 d . . .
H29 H 0.1050 1.1744 0.0232 0.034 Uiso 1 1 calc R . .
C30 C 0.2044(10) 1.0291(5) 0.0425(5) 0.0237(14) Uani 1 1 d . . .
H30 H 0.3483 1.0553 0.0725 0.028 Uiso 1 1 calc R . .
C31 C 0.3441(9) 0.7765(5) -0.0307(5) 0.0261(14) Uani 1 1 d . . .
C32 C 0.2370(10) 0.7668(5) -0.1457(5) 0.0269(15) Uani 1 1 d . . .
H32 H 0.1257 0.8049 -0.1746 0.032 Uiso 1 1 calc R . .
C33 C 0.3262(10) 0.6928(5) -0.2043(5) 0.0254(14) Uani 1 1 d . . .
H33 H 0.2839 0.6704 -0.2792 0.031 Uiso 1 1 calc R . .
C34 C 0.4927(9) 0.6565(5) -0.1318(5) 0.0229(14) Uani 1 1 d . . .
C35 C 0.6427(10) 0.5891(5) -0.1613(5) 0.0238(13) Uani 1 1 d . . .
C36 C 0.5917(10) 0.5358(6) -0.2778(5) 0.0287(15) Uani 1 1 d . . .
C37 C 0.4053(11) 0.4662(5) -0.3244(5) 0.0337(15) Uani 1 1 d . . .
H37 H 0.3124 0.4498 -0.2811 0.040 Uiso 1 1 calc R . .
C38 C 0.3539(13) 0.4214(6) -0.4309(6) 0.0456(19) Uani 1 1 d . . .
H38 H 0.2220 0.3803 -0.4623 0.055 Uiso 1 1 calc R . .
C39 C 0.5057(14) 0.4388(6) -0.4930(6) 0.049(2) Uani 1 1 d . . .
H39 H 0.4825 0.4022 -0.5637 0.059 Uiso 1 1 calc R . .
C40 C 0.6827(13) 0.5080(7) -0.4500(6) 0.048(2) Uani 1 1 d . . .
H40 H 0.7744 0.5249 -0.4938 0.057 Uiso 1 1 calc R . .
C41 C 0.7316(11) 0.5540(7) -0.3443(6) 0.045(2) Uani 1 1 d . . .
H41 H 0.8604 0.5985 -0.3154 0.054 Uiso 1 1 calc R . .
C42 C 0.8225(10) 0.5616(5) -0.0871(5) 0.0262(14) Uani 1 1 d . . .
C43 C 0.9705(11) 0.4919(6) -0.1216(5) 0.0336(16) Uani 1 1 d . . .
H43 H 0.9661 0.4603 -0.1924 0.040 Uiso 1 1 calc R . .
C44 C 1.1131(11) 0.4824(5) -0.0316(5) 0.0302(15) Uani 1 1 d . . .
H44 H 1.2235 0.4388 -0.0267 0.036 Uiso 1 1 calc R . .
C45 C 1.0676(9) 0.5505(5) 0.0557(5) 0.0222(13) Uani 1 1 d . . .
C46 C 1.9060(14) 0.0962(7) 0.2701(8) 0.056(2) Uani 1 1 d . . .
H46A H 1.8478 0.0232 0.2398 0.084 Uiso 1 1 calc R . .
H46B H 1.9472 0.1032 0.3481 0.084 Uiso 1 1 calc R . .
H46C H 2.0298 0.1152 0.2432 0.084 Uiso 1 1 calc R . .
C47 C -0.3191(10) 1.1373(5) -0.0591(5) 0.0234(13) Uani 1 1 d . . .
C48 C -0.3993(11) 1.3164(5) -0.0475(6) 0.0334(15) Uani 1 1 d . . .
H48A H -0.3306 1.3867 -0.0127 0.050 Uiso 1 1 calc R . .
H48B H -0.5266 1.3003 -0.0224 0.050 Uiso 1 1 calc R . .
H48C H -0.4379 1.3145 -0.1250 0.050 Uiso 1 1 calc R . .
N1 N 1.0010(8) 0.6998(4) 0.2474(4) 0.0220(11) Uani 1 1 d . . .
H1 H 0.9182 0.7108 0.1877 0.026 Uiso 1 1 calc R . .
N2 N 0.6074(8) 0.8046(4) 0.1983(4) 0.0221(11) Uani 1 1 d . . .
N3 N 0.4986(8) 0.7040(4) -0.0299(4) 0.0225(11) Uani 1 1 d . . .
H3A H 0.5854 0.6915 0.0279 0.027 Uiso 1 1 calc R . .
N4 N 0.8862(7) 0.5991(4) 0.0187(4) 0.0232(11) Uani 1 1 d . . .
O1 O 1.7460(8) 0.1664(4) 0.2389(4) 0.0383(13) Uani 1 1 d . . .
O2 O 1.9957(8) 0.3016(5) 0.3345(5) 0.0491(14) Uani 1 1 d . . .
O3 O -0.2517(8) 1.2369(4) -0.0208(4) 0.0375(12) Uani 1 1 d . . .
O4 O -0.4977(9) 1.1064(4) -0.1205(5) 0.0517(15) Uani 1 1 d . . .
O6 O 0.9381(13) 0.2415(7) -0.2899(7) 0.149(3) Uiso 1 1 d . . .
O5 O 0.634(3) 1.176(2) 0.595(2) 0.435(14) Uiso 1 1 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 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
O2 C1 O1 123.8(7) . . ?
O2 C1 C2 127.5(7) . . ?
O1 C1 C2 108.6(6) . . ?
C7 C2 C3 118.6(6) . . ?
C7 C2 C1 126.6(6) . . ?
C3 C2 C1 114.8(6) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 C8 122.0(5) . . ?
C6 C5 C8 118.5(5) . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 122.9(6) . . ?
C2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C45 C8 C9 127.8(6) . . ?
C45 C8 C5 117.1(6) . . ?
C9 C8 C5 115.0(5) . . ?
N1 C9 C10 108.8(5) . . ?
N1 C9 C8 123.6(5) . . ?
C10 C9 C8 127.4(5) . . ?
C11 C10 C9 108.1(5) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
C10 C11 C12 108.6(6) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
C13 C12 N1 128.3(5) . . ?
C13 C12 C11 127.0(6) . . ?
N1 C12 C11 104.6(5) . . ?
C12 C13 C20 126.0(5) . . ?
C12 C13 C14 116.9(5) . . ?
C20 C13 C14 117.0(5) . . ?
C19 C14 C15 120.0(7) . . ?
C19 C14 C13 117.7(6) . . ?
C15 C14 C13 122.3(6) . . ?
C14 C15 C16 121.2(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.1(7) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.2(8) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C13 C20 N2 124.3(5) . . ?
C13 C20 C21 124.3(5) . . ?
N2 C20 C21 111.0(5) . . ?
C22 C21 C20 107.1(6) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C23 105.4(5) . . ?
C21 C22 H22 127.3 . . ?
C23 C22 H22 127.3 . . ?
N2 C23 C24 126.5(6) . . ?
N2 C23 C22 112.1(6) . . ?
C24 C23 C22 121.3(6) . . ?
C31 C24 C23 123.2(6) . . ?
C31 C24 C25 117.6(5) . . ?
C23 C24 C25 118.8(6) . . ?
C30 C25 C26 117.8(6) . . ?
C30 C25 C24 121.0(6) . . ?
C26 C25 C24 121.2(6) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 C47 121.8(6) . . ?
C29 C28 C47 117.5(6) . . ?
C30 C29 C28 117.2(6) . . ?
C30 C29 H29 121.4 . . ?
C28 C29 H29 121.4 . . ?
C25 C30 C29 123.0(6) . . ?
C25 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C24 C31 N3 129.3(5) . . ?
C24 C31 C32 127.1(6) . . ?
N3 C31 C32 103.4(5) . . ?
C33 C32 C31 109.0(6) . . ?
C33 C32 H32 125.5 . . ?
C31 C32 H32 125.5 . . ?
C32 C33 C34 108.0(6) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
N3 C34 C33 108.4(5) . . ?
N3 C34 C35 125.6(5) . . ?
C33 C34 C35 125.8(6) . . ?
C42 C35 C34 124.7(6) . . ?
C42 C35 C36 118.7(5) . . ?
C34 C35 C36 116.3(5) . . ?
C37 C36 C41 117.0(6) . . ?
C37 C36 C35 122.0(6) . . ?
C41 C36 C35 121.1(6) . . ?
C38 C37 C36 122.2(7) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 118.2(8) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 H38 120.9 . . ?
C40 C39 C38 119.7(7) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.4(8) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 120.9(7) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
N4 C42 C35 126.3(6) . . ?
N4 C42 C43 111.1(5) . . ?
C35 C42 C43 122.5(6) . . ?
C44 C43 C42 105.8(6) . . ?
C44 C43 H43 127.1 . . ?
C42 C43 H43 127.1 . . ?
C43 C44 C45 107.7(6) . . ?
C43 C44 H44 126.1 . . ?
C45 C44 H44 126.1 . . ?
N4 C45 C8 125.3(6) . . ?
N4 C45 C44 110.0(5) . . ?
C8 C45 C44 124.6(6) . . ?
O1 C46 H46A 109.5 . . ?
O1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 O3 123.4(6) . . ?
O4 C47 C28 120.9(6) . . ?
O3 C47 C28 115.6(5) . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C9 N1 C12 109.9(5) . . ?
C9 N1 H1 125.1 . . ?
C12 N1 H1 125.1 . . ?
C23 N2 C20 104.3(5) . . ?
C34 N3 C31 111.1(5) . . ?
C34 N3 H3A 124.5 . . ?
C31 N3 H3A 124.5 . . ?
C42 N4 C45 105.2(5) . . ?
C1 O1 C46 111.7(6) . . ?
C47 O3 C48 118.0(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
C1 O2 1.166(9) . ?
C1 O1 1.386(9) . ?
C1 C2 1.485(9) . ?
C2 C7 1.337(8) . ?
C2 C3 1.425(9) . ?
C3 C4 1.417(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(9) . ?
C5 C8 1.504(8) . ?
C6 C7 1.401(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C45 1.401(8) . ?
C8 C9 1.408(8) . ?
C9 N1 1.356(7) . ?
C9 C10 1.404(9) . ?
C10 C11 1.347(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.462(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(8) . ?
C12 N1 1.394(7) . ?
C13 C20 1.401(8) . ?
C13 C14 1.505(9) . ?
C14 C19 1.369(10) . ?
C14 C15 1.374(10) . ?
C15 C16 1.402(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.416(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.339(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.436(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N2 1.409(7) . ?
C20 C21 1.453(8) . ?
C21 C22 1.365(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.481(8) . ?
C22 H22 0.9300 . ?
C23 N2 1.363(7) . ?
C23 C24 1.418(8) . ?
C24 C31 1.375(9) . ?
C24 C25 1.479(8) . ?
C25 C30 1.366(9) . ?
C25 C26 1.413(9) . ?
C26 C27 1.361(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.429(8) . ?
C28 C47 1.506(8) . ?
C29 C30 1.375(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N3 1.406(7) . ?
C31 C32 1.457(7) . ?
C32 C33 1.362(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(8) . ?
C33 H33 0.9300 . ?
C34 N3 1.347(7) . ?
C34 C35 1.418(8) . ?
C35 C42 1.417(8) . ?
C35 C36 1.498(8) . ?
C36 C37 1.386(9) . ?
C36 C41 1.394(10) . ?
C37 C38 1.355(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.410(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.335(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.350(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 N4 1.327(8) . ?
C42 C43 1.449(9) . ?
C43 C44 1.324(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.414(9) . ?
C44 H44 0.9300 . ?
C45 N4 1.381(7) . ?
C46 O1 1.437(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O4 1.232(8) . ?
C47 O3 1.288(8) . ?
C48 O3 1.460(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
