#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/42/7104219.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_7104219
loop_
_publ_author_name
'Tokuji, Sumito'
'Takahashi, Yuji'
'Shinmori, Hideyuki'
'Shinokubo, Hiroshi'
'Osuka, Atsuhiro'
_publ_section_title
;
 Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1028
_journal_page_last               1030
_journal_paper_doi               10.1039/b819284g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C76 H81 N5 O, C H4 O'
_chemical_formula_sum            'C77 H85 N5 O2'
_chemical_formula_weight         1112.50
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.030(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.251(5)
_cell_length_b                   20.011(6)
_cell_length_c                   18.977(7)
_cell_measurement_reflns_used    30415
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     6824(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48936
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2469
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0952
_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)+(0.1677P)²+3.8610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.3014
_reflns_number_gt                6672
_reflns_number_total             11302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819284g.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_Hall     '-P 2yab'
_cod_database_code               7104219
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
O2 O 0.41067(16) 0.38853(15) 0.29559(18) 0.0438(8) Uani 1 1 d . . .
N1 N 0.51191(18) 0.71602(17) 0.4961(2) 0.0376(8) Uani 1 1 d . . .
H26 H 0.5097 0.6760 0.4762 0.045 Uiso 1 1 calc R . .
N2 N 0.39725(18) 0.63914(17) 0.3807(2) 0.0370(8) Uani 1 1 d . . .
N3 N 0.61317(19) 0.60156(17) 0.5198(2) 0.0373(8) Uani 1 1 d . . .
N4 N 0.65606(18) 0.37737(18) 0.4389(2) 0.0401(9) Uani 1 1 d . . .
C6 C 0.5699(2) 0.7417(2) 0.5547(2) 0.0349(10) Uani 1 1 d . . .
N5 N 0.49748(18) 0.52574(18) 0.4062(2) 0.0375(8) Uani 1 1 d . . .
H27 H 0.4989 0.5646 0.4283 0.045 Uiso 1 1 calc R . .
C8 C 0.4378(2) 0.5009(2) 0.3487(3) 0.0373(10) Uani 1 1 d . . .
C9 C 0.3735(2) 0.5342(2) 0.3067(3) 0.0372(10) Uani 1 1 d . . .
C10 C 0.6372(2) 0.7080(2) 0.5937(2) 0.0369(10) Uani 1 1 d . . .
C11 C 0.5340(2) 0.4213(2) 0.3813(2) 0.0357(10) Uani 1 1 d . . .
C12 C 0.5554(2) 0.4804(2) 0.4244(2) 0.0372(10) Uani 1 1 d . . .
C13 C 0.3551(2) 0.6000(2) 0.3228(3) 0.0397(10) Uani 1 1 d . . .
C14 C 0.4828(2) 0.8218(2) 0.5192(3) 0.0399(10) Uani 1 1 d . . .
H1 H 0.4562 0.8625 0.5153 0.048 Uiso 1 1 calc R . .
C15 C 0.4576(2) 0.7642(2) 0.4737(3) 0.0367(10) Uani 1 1 d . . .
C16 C 0.4551(2) 0.4300(2) 0.3348(3) 0.0387(10) Uani 1 1 d . . .
C17 C 0.8086(2) 0.8034(2) 0.7724(3) 0.0464(12) Uani 1 1 d . . .
H2 H 0.8479 0.8236 0.8126 0.056 Uiso 1 1 calc R . .
C18 C 0.3564(2) 0.4928(2) 0.1790(3) 0.0393(10) Uani 1 1 d . . .
H3 H 0.4072 0.5041 0.1902 0.047 Uiso 1 1 calc R . .
C19 C 0.2931(2) 0.6970(2) 0.3082(3) 0.0406(11) Uani 1 1 d . . .
H4 H 0.2572 0.7316 0.2906 0.049 Uiso 1 1 calc R . .
C20 C 0.2270(2) 0.8723(2) 0.3979(3) 0.0411(11) Uani 1 1 d . . .
C21 C 0.5703(2) 0.3066(2) 0.3471(3) 0.0398(10) Uani 1 1 d . . .
C22 C 0.3247(2) 0.5045(2) 0.2330(2) 0.0357(10) Uani 1 1 d . . .
C23 C 0.3886(2) 0.7572(2) 0.4153(3) 0.0376(10) Uani 1 1 d . . .
C24 C 0.3162(2) 0.4652(2) 0.1092(2) 0.0367(10) Uani 1 1 d . . .
C25 C 0.2410(2) 0.4514(2) 0.0937(3) 0.0399(10) Uani 1 1 d . . .
H5 H 0.2122 0.4330 0.0460 0.048 Uiso 1 1 calc R . .
C26 C 0.6555(2) 0.6437(2) 0.5793(3) 0.0396(10) Uani 1 1 d . . .
C27 C 0.3613(2) 0.7001(2) 0.3732(3) 0.0376(10) Uani 1 1 d . . .
C28 C 0.2897(2) 0.6361(2) 0.2771(3) 0.0434(11) Uani 1 1 d . . .
H6 H 0.2513 0.6199 0.2332 0.052 Uiso 1 1 calc R . .
C29 C 0.5520(2) 0.8081(2) 0.5696(3) 0.0416(11) Uani 1 1 d . . .
H7 H 0.5827 0.8373 0.6076 0.050 Uiso 1 1 calc R . .
C30 C 0.3010(2) 0.9221(2) 0.3310(3) 0.0401(10) Uani 1 1 d . . .
C31 C 0.7444(3) 0.7864(2) 0.7847(3) 0.0436(11) Uani 1 1 d . . .
C32 C 0.3377(2) 0.8164(2) 0.3964(3) 0.0406(11) Uani 1 1 d . . .
C33 C 0.7195(2) 0.6086(2) 0.6257(3) 0.0491(12) Uani 1 1 d . . .
H8 H 0.7571 0.6253 0.6699 0.059 Uiso 1 1 calc R . .
C34 C 0.6763(2) 0.4335(2) 0.4775(3) 0.0393(10) Uani 1 1 d . . .
C35 C 0.3562(2) 0.4506(2) 0.0547(3) 0.0422(11) Uani 1 1 d . . .
C36 C 0.6276(2) 0.4881(2) 0.4768(3) 0.0375(10) Uani 1 1 d . . .
C37 C 0.6521(2) 0.5438(2) 0.5279(3) 0.0385(10) Uani 1 1 d . . .
C38 C 0.2408(2) 0.9228(2) 0.3543(3) 0.0396(11) Uani 1 1 d . . .
H9 H 0.2072 0.9595 0.3399 0.048 Uiso 1 1 calc R . .
C39 C 0.5845(2) 0.3704(2) 0.3904(3) 0.0382(10) Uani 1 1 d . . .
C40 C 0.2070(2) 0.4637(2) 0.1455(3) 0.0379(10) Uani 1 1 d . . .
C41 C 0.6957(2) 0.7440(2) 0.6570(2) 0.0362(10) Uani 1 1 d . . .
C42 C 0.7176(2) 0.5471(2) 0.5958(3) 0.0465(12) Uani 1 1 d . . .
H10 H 0.7528 0.5124 0.6157 0.056 Uiso 1 1 calc R . .
C43 C 0.6044(3) 0.2485(2) 0.3805(3) 0.0458(11) Uani 1 1 d . . .
H11 H 0.6362 0.2492 0.4321 0.055 Uiso 1 1 calc R . .
C44 C 0.3504(2) 0.8687(2) 0.3539(3) 0.0408(11) Uani 1 1 d . . .
H12 H 0.3934 0.8679 0.3405 0.049 Uiso 1 1 calc R . .
C45 C 0.2768(2) 0.8188(2) 0.4183(3) 0.0381(10) Uani 1 1 d . . .
H13 H 0.2685 0.7835 0.4478 0.046 Uiso 1 1 calc R . .
C46 C 0.4201(3) 0.4010(2) 0.0925(3) 0.0477(12) Uani 1 1 d . . .
H28 H 0.4544 0.4203 0.1396 0.072 Uiso 1 1 calc R . .
H29 H 0.4470 0.3920 0.0584 0.072 Uiso 1 1 calc R . .
H30 H 0.3996 0.3592 0.1035 0.072 Uiso 1 1 calc R . .
C47 C 0.7615(2) 0.7631(2) 0.6465(3) 0.0399(10) Uani 1 1 d . . .
H14 H 0.7668 0.7556 0.5992 0.048 Uiso 1 1 calc R . .
C48 C 0.2499(2) 0.4899(2) 0.2162(3) 0.0383(10) Uani 1 1 d . . .
H15 H 0.2278 0.4978 0.2529 0.046 Uiso 1 1 calc R . .
C49 C 0.6862(2) 0.7562(2) 0.7238(3) 0.0404(11) Uani 1 1 d . . .
H16 H 0.6407 0.7446 0.7297 0.048 Uiso 1 1 calc R . .
C50 C 0.5490(3) 0.1886(2) 0.2652(3) 0.0528(13) Uani 1 1 d . . .
H17 H 0.5401 0.1477 0.2380 0.063 Uiso 1 1 calc R . .
C51 C 0.7586(2) 0.4370(2) 0.5193(3) 0.0436(11) Uani 1 1 d . . .
C52 C 0.5267(2) 0.3052(2) 0.2697(3) 0.0434(11) Uani 1 1 d . . .
H18 H 0.5035 0.3451 0.2451 0.052 Uiso 1 1 calc R . .
C53 C 0.3041(3) 0.4189(2) -0.0194(3) 0.0476(12) Uani 1 1 d . . .
H31 H 0.2814 0.3785 -0.0079 0.071 Uiso 1 1 calc R . .
H32 H 0.3327 0.4072 -0.0511 0.071 Uiso 1 1 calc R . .
H33 H 0.2649 0.4509 -0.0463 0.071 Uiso 1 1 calc R . .
C54 C 0.3882(3) 0.5151(2) 0.0357(3) 0.0474(12) Uani 1 1 d . . .
H34 H 0.3475 0.5460 0.0100 0.071 Uiso 1 1 calc R . .
H35 H 0.4158 0.5049 0.0025 0.071 Uiso 1 1 calc R . .
H36 H 0.4218 0.5357 0.0823 0.071 Uiso 1 1 calc R . .
C55 C 0.8188(2) 0.7928(2) 0.7050(3) 0.0412(11) Uani 1 1 d . . .
C56 C 0.1243(2) 0.4507(2) 0.1288(3) 0.0455(11) Uani 1 1 d . . .
C57 C 0.3160(3) 0.9781(2) 0.2822(3) 0.0501(12) Uani 1 1 d . . .
C58 C 0.5174(3) 0.2465(2) 0.2291(3) 0.0486(12) Uani 1 1 d . . .
H19 H 0.4892 0.2462 0.1765 0.058 Uiso 1 1 calc R . .
C59 C 0.1611(2) 0.8728(2) 0.4244(3) 0.0515(13) Uani 1 1 d . . .
C60 C 0.7935(3) 0.3903(3) 0.5734(3) 0.0622(15) Uani 1 1 d . . .
H20 H 0.7659 0.3543 0.5828 0.075 Uiso 1 1 calc R . .
C61 C 0.0854(3) 0.5171(3) 0.1329(3) 0.0576(14) Uani 1 1 d . . .
H37 H 0.1072 0.5358 0.1839 0.086 Uiso 1 1 calc R . .
H38 H 0.0322 0.5090 0.1210 0.086 Uiso 1 1 calc R . .
H39 H 0.0920 0.5488 0.0964 0.086 Uiso 1 1 calc R . .
C62 C 0.8932(3) 0.8122(2) 0.6958(3) 0.0529(13) Uani 1 1 d . . .
C63 C 0.7332(3) 0.7964(2) 0.8603(3) 0.0522(13) Uani 1 1 d . . .
C64 C 0.5937(3) 0.1891(2) 0.3409(3) 0.0513(13) Uani 1 1 d . . .
H21 H 0.6166 0.1491 0.3653 0.062 Uiso 1 1 calc R . .
C65 C 0.6650(3) 0.8399(3) 0.8507(3) 0.0700(16) Uani 1 1 d . . .
H40 H 0.6542 0.8389 0.8973 0.105 Uiso 1 1 calc R . .
H41 H 0.6221 0.8226 0.8089 0.105 Uiso 1 1 calc R . .
H42 H 0.6751 0.8859 0.8397 0.105 Uiso 1 1 calc R . .
C66 C 0.8012(3) 0.4875(3) 0.5035(3) 0.0594(14) Uani 1 1 d . . .
H22 H 0.7776 0.5194 0.4653 0.071 Uiso 1 1 calc R . .
C67 C 0.1148(3) 0.4013(3) 0.1875(3) 0.0599(14) Uani 1 1 d . . .
H43 H 0.1449 0.3613 0.1899 0.090 Uiso 1 1 calc R . .
H44 H 0.0623 0.3886 0.1726 0.090 Uiso 1 1 calc R . .
H45 H 0.1311 0.4228 0.2373 0.090 Uiso 1 1 calc R . .
C68 C 0.0855(3) 0.4203(3) 0.0502(3) 0.0621(15) Uani 1 1 d . . .
H46 H 0.0887 0.4516 0.0117 0.093 Uiso 1 1 calc R . .
H47 H 0.0332 0.4118 0.0422 0.093 Uiso 1 1 calc R . .
H48 H 0.1100 0.3782 0.0463 0.093 Uiso 1 1 calc R . .
C69 C 0.1882(3) 0.8669(3) 0.5104(4) 0.0664(16) Uani 1 1 d . . .
H49 H 0.2181 0.8262 0.5264 0.100 Uiso 1 1 calc R . .
H50 H 0.1453 0.8648 0.5265 0.100 Uiso 1 1 calc R . .
H51 H 0.2187 0.9059 0.5333 0.100 Uiso 1 1 calc R . .
C70 C 0.1152(3) 0.9368(3) 0.4009(4) 0.0705(17) Uani 1 1 d . . .
H52 H 0.1467 0.9756 0.4228 0.106 Uiso 1 1 calc R . .
H53 H 0.0736 0.9355 0.4192 0.106 Uiso 1 1 calc R . .
H54 H 0.0958 0.9406 0.3458 0.106 Uiso 1 1 calc R . .
C71 C 0.8016(3) 0.8302(3) 0.9200(3) 0.0757(17) Uani 1 1 d . . .
H55 H 0.8445 0.8001 0.9328 0.113 Uiso 1 1 calc R . .
H56 H 0.7905 0.8398 0.9655 0.113 Uiso 1 1 calc R . .
H57 H 0.8130 0.8719 0.8994 0.113 Uiso 1 1 calc R . .
C72 C 0.1105(3) 0.8130(3) 0.3878(4) 0.0763(19) Uani 1 1 d . . .
H58 H 0.0891 0.8195 0.3330 0.114 Uiso 1 1 calc R . .
H59 H 0.0704 0.8098 0.4081 0.114 Uiso 1 1 calc R . .
H60 H 0.1399 0.7718 0.3991 0.114 Uiso 1 1 calc R . .
C73 C 0.3918(3) 1.0105(3) 0.3233(3) 0.0652(15) Uani 1 1 d . . .
H61 H 0.4313 0.9775 0.3301 0.098 Uiso 1 1 calc R . .
H62 H 0.3940 1.0268 0.3727 0.098 Uiso 1 1 calc R . .
H63 H 0.3988 1.0481 0.2933 0.098 Uiso 1 1 calc R . .
C74 C 0.2559(3) 1.0320(3) 0.2646(4) 0.0687(16) Uani 1 1 d . . .
H64 H 0.2634 1.0646 0.2294 0.103 Uiso 1 1 calc R . .
H65 H 0.2590 1.0547 0.3114 0.103 Uiso 1 1 calc R . .
H66 H 0.2067 1.0114 0.2417 0.103 Uiso 1 1 calc R . .
C75 C 0.8690(3) 0.3957(3) 0.6142(4) 0.090(2) Uani 1 1 d . . .
H23 H 0.8928 0.3645 0.6531 0.108 Uiso 1 1 calc R . .
C76 C 0.7214(5) 0.7277(3) 0.8900(4) 0.095(2) Uani 1 1 d . . .
H67 H 0.7667 0.7009 0.9014 0.143 Uiso 1 1 calc R . .
H68 H 0.6799 0.7048 0.8516 0.143 Uiso 1 1 calc R . .
H69 H 0.7100 0.7334 0.9360 0.143 Uiso 1 1 calc R . .
C77 C 0.8757(3) 0.4917(3) 0.5420(4) 0.0798(19) Uani 1 1 d . . .
H24 H 0.9041 0.5255 0.5297 0.096 Uiso 1 1 calc R . .
C78 C 0.9068(3) 0.8884(3) 0.7106(5) 0.092(2) Uani 1 1 d . . .
H70 H 0.9520 0.9015 0.7017 0.137 Uiso 1 1 calc R . .
H71 H 0.9127 0.8984 0.7630 0.137 Uiso 1 1 calc R . .
H72 H 0.8642 0.9134 0.6764 0.137 Uiso 1 1 calc R . .
C79 C 0.8922(3) 0.8006(4) 0.6155(4) 0.095(2) Uani 1 1 d . . .
H73 H 0.9414 0.8105 0.6139 0.143 Uiso 1 1 calc R . .
H74 H 0.8551 0.8299 0.5803 0.143 Uiso 1 1 calc R . .
H75 H 0.8795 0.7538 0.6012 0.143 Uiso 1 1 calc R . .
C80 C 0.9099(3) 0.4468(4) 0.5985(5) 0.098(3) Uani 1 1 d . . .
H25 H 0.9616 0.4508 0.6268 0.118 Uiso 1 1 calc R . .
C81 C 0.9566(3) 0.7734(4) 0.7524(4) 0.087(2) Uani 1 1 d . . .
H76 H 0.9463 0.7254 0.7455 0.131 Uiso 1 1 calc R . .
H77 H 0.9613 0.7863 0.8038 0.131 Uiso 1 1 calc R . .
H78 H 1.0031 0.7835 0.7446 0.131 Uiso 1 1 calc R . .
C86 C 0.3175(4) 0.9478(3) 0.2095(3) 0.0702(16) Uani 1 1 d . . .
H79 H 0.3573 0.9145 0.2212 0.105 Uiso 1 1 calc R . .
H80 H 0.3265 0.9830 0.1779 0.105 Uiso 1 1 calc R . .
H81 H 0.2695 0.9263 0.1823 0.105 Uiso 1 1 calc R . .
O3 O 0.2187(3) 0.6954(3) 0.5733(4) 0.1155(19) Uani 1 1 d . . .
H82 H 0.2564 0.6752 0.5719 0.173 Uiso 1 1 calc R . .
C87 C 0.2340(5) 0.7219(4) 0.6450(5) 0.107(3) Uani 1 1 d . . .
H83 H 0.2707 0.6938 0.6824 0.161 Uiso 1 1 calc R . .
H84 H 0.1881 0.7234 0.6562 0.161 Uiso 1 1 calc R . .
H85 H 0.2538 0.7673 0.6470 0.161 Uiso 1 1 calc R . .
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
C6 N1 C15 107.3(3) . . ?
C6 N1 H26 126.3 . . ?
C15 N1 H26 126.3 . . ?
C13 N2 C27 107.1(3) . . ?
C37 N3 C26 106.4(3) . . ?
C34 N4 C39 119.2(4) . . ?
N1 C6 C10 125.2(4) . . ?
N1 C6 C29 109.2(4) . . ?
C10 C6 C29 125.6(4) . . ?
C8 N5 C12 109.5(4) . . ?
C8 N5 H27 125.2 . . ?
C12 N5 H27 125.2 . . ?
N5 C8 C9 127.7(4) . . ?
N5 C8 C16 107.9(3) . . ?
C9 C8 C16 124.3(4) . . ?
C8 C9 C13 124.2(4) . . ?
C8 C9 C22 118.7(4) . . ?
C13 C9 C22 116.5(4) . . ?
C26 C10 C6 126.2(4) . . ?
C26 C10 C41 115.6(4) . . ?
C6 C10 C41 118.2(4) . . ?
C39 C11 C12 120.1(4) . . ?
C39 C11 C16 134.0(4) . . ?
C12 C11 C16 105.9(3) . . ?
N5 C12 C36 127.8(4) . . ?
N5 C12 C11 111.3(4) . . ?
C36 C12 C11 120.9(4) . . ?
N2 C13 C9 125.8(4) . . ?
N2 C13 C28 109.7(4) . . ?
C9 C13 C28 124.4(4) . . ?
C29 C14 C15 107.4(4) . . ?
C29 C14 H1 126.3 . . ?
C15 C14 H1 126.3 . . ?
N1 C15 C23 125.2(4) . . ?
N1 C15 C14 109.0(4) . . ?
C23 C15 C14 125.7(4) . . ?
O2 C16 C11 128.9(4) . . ?
O2 C16 C8 126.3(4) . . ?
C11 C16 C8 104.6(3) . . ?
C31 C17 C55 123.5(4) . . ?
C31 C17 H2 118.2 . . ?
C55 C17 H2 118.2 . . ?
C24 C18 C22 121.9(4) . . ?
C24 C18 H3 119.0 . . ?
C22 C18 H3 119.0 . . ?
C28 C19 C27 107.5(4) . . ?
C28 C19 H4 126.3 . . ?
C27 C19 H4 126.3 . . ?
C38 C20 C45 117.7(4) . . ?
C38 C20 C59 123.5(4) . . ?
C45 C20 C59 118.8(4) . . ?
C43 C21 C52 118.3(4) . . ?
C43 C21 C39 120.5(4) . . ?
C52 C21 C39 121.0(4) . . ?
C48 C22 C18 119.4(4) . . ?
C48 C22 C9 123.2(4) . . ?
C18 C22 C9 117.4(4) . . ?
C27 C23 C15 126.6(4) . . ?
C27 C23 C32 115.7(4) . . ?
C15 C23 C32 117.7(4) . . ?
C18 C24 C25 117.4(4) . . ?
C18 C24 C35 118.7(4) . . ?
C25 C24 C35 123.9(4) . . ?
C40 C25 C24 122.2(4) . . ?
C40 C25 H5 118.9 . . ?
C24 C25 H5 118.9 . . ?
C10 C26 N3 126.8(4) . . ?
C10 C26 C33 124.3(4) . . ?
N3 C26 C33 108.9(4) . . ?
C23 C27 N2 126.5(4) . . ?
C23 C27 C19 124.7(4) . . ?
N2 C27 C19 108.5(4) . . ?
C19 C28 C13 107.2(4) . . ?
C19 C28 H6 126.4 . . ?
C13 C28 H6 126.4 . . ?
C14 C29 C6 107.0(4) . . ?
C14 C29 H7 126.5 . . ?
C6 C29 H7 126.5 . . ?
C38 C30 C44 117.8(4) . . ?
C38 C30 C57 122.9(4) . . ?
C44 C30 C57 119.3(4) . . ?
C17 C31 C49 117.4(4) . . ?
C17 C31 C63 124.0(4) . . ?
C49 C31 C63 118.6(4) . . ?
C45 C32 C44 119.6(4) . . ?
C45 C32 C23 120.6(4) . . ?
C44 C32 C23 119.7(4) . . ?
C42 C33 C26 107.7(4) . . ?
C42 C33 H8 126.2 . . ?
C26 C33 H8 126.2 . . ?
N4 C34 C36 125.4(4) . . ?
N4 C34 C51 112.2(4) . . ?
C36 C34 C51 122.2(4) . . ?
C24 C35 C54 110.1(4) . . ?
C24 C35 C46 108.7(4) . . ?
C54 C35 C46 109.4(4) . . ?
C24 C35 C53 112.1(4) . . ?
C54 C35 C53 108.5(4) . . ?
C46 C35 C53 108.0(4) . . ?
C12 C36 C34 113.7(4) . . ?
C12 C36 C37 124.5(4) . . ?
C34 C36 C37 121.7(4) . . ?
N3 C37 C36 123.3(4) . . ?
N3 C37 C42 109.3(4) . . ?
C36 C37 C42 127.3(4) . . ?
C30 C38 C20 123.0(4) . . ?
C30 C38 H9 118.5 . . ?
C20 C38 H9 118.5 . . ?
N4 C39 C11 120.4(4) . . ?
N4 C39 C21 113.7(4) . . ?
C11 C39 C21 125.8(4) . . ?
C25 C40 C48 118.7(4) . . ?
C25 C40 C56 123.0(4) . . ?
C48 C40 C56 118.4(4) . . ?
C49 C41 C47 120.7(4) . . ?
C49 C41 C10 121.0(4) . . ?
C47 C41 C10 118.2(4) . . ?
C33 C42 C37 107.6(4) . . ?
C33 C42 H10 126.2 . . ?
C37 C42 H10 126.2 . . ?
C21 C43 C64 121.6(5) . . ?
C21 C43 H11 119.2 . . ?
C64 C43 H11 119.2 . . ?
C30 C44 C32 120.9(4) . . ?
C30 C44 H12 119.6 . . ?
C32 C44 H12 119.6 . . ?
C32 C45 C20 121.1(4) . . ?
C32 C45 H13 119.5 . . ?
C20 C45 H13 119.5 . . ?
C35 C46 H28 109.5 . . ?
C35 C46 H29 109.5 . . ?
H28 C46 H29 109.5 . . ?
C35 C46 H30 109.5 . . ?
H28 C46 H30 109.5 . . ?
H29 C46 H30 109.5 . . ?
C55 C47 C41 120.2(4) . . ?
C55 C47 H14 119.9 . . ?
C41 C47 H14 119.9 . . ?
C22 C48 C40 120.3(4) . . ?
C22 C48 H15 119.8 . . ?
C40 C48 H15 119.8 . . ?
C41 C49 C31 120.0(4) . . ?
C41 C49 H16 120.0 . . ?
C31 C49 H16 120.0 . . ?
C58 C50 C64 120.7(5) . . ?
C58 C50 H17 119.7 . . ?
C64 C50 H17 119.7 . . ?
C60 C51 C66 119.0(4) . . ?
C60 C51 C34 120.3(4) . . ?
C66 C51 C34 120.7(4) . . ?
C58 C52 C21 120.5(4) . . ?
C58 C52 H18 119.7 . . ?
C21 C52 H18 119.7 . . ?
C35 C53 H31 109.5 . . ?
C35 C53 H32 109.5 . . ?
H31 C53 H32 109.5 . . ?
C35 C53 H33 109.5 . . ?
H31 C53 H33 109.5 . . ?
H32 C53 H33 109.5 . . ?
C35 C54 H34 109.5 . . ?
C35 C54 H35 109.5 . . ?
H34 C54 H35 109.5 . . ?
C35 C54 H36 109.5 . . ?
H34 C54 H36 109.5 . . ?
H35 C54 H36 109.5 . . ?
C17 C55 C47 118.1(4) . . ?
C17 C55 C62 120.6(4) . . ?
C47 C55 C62 121.3(4) . . ?
C40 C56 C68 112.1(4) . . ?
C40 C56 C61 109.4(4) . . ?
C68 C56 C61 108.3(4) . . ?
C40 C56 C67 110.1(4) . . ?
C68 C56 C67 107.8(4) . . ?
C61 C56 C67 109.2(4) . . ?
C86 C57 C73 107.9(5) . . ?
C86 C57 C74 110.1(5) . . ?
C73 C57 C74 108.7(4) . . ?
C86 C57 C30 108.9(4) . . ?
C73 C57 C30 110.6(4) . . ?
C74 C57 C30 110.7(4) . . ?
C50 C58 C52 119.7(5) . . ?
C50 C58 H19 120.2 . . ?
C52 C58 H19 120.2 . . ?
C20 C59 C70 111.8(4) . . ?
C20 C59 C69 110.2(4) . . ?
C70 C59 C69 108.4(5) . . ?
C20 C59 C72 108.3(4) . . ?
C70 C59 C72 108.3(4) . . ?
C69 C59 C72 109.8(5) . . ?
C51 C60 C75 119.9(6) . . ?
C51 C60 H20 120.0 . . ?
C75 C60 H20 120.0 . . ?
C56 C61 H37 109.5 . . ?
C56 C61 H38 109.5 . . ?
H37 C61 H38 109.5 . . ?
C56 C61 H39 109.5 . . ?
H37 C61 H39 109.5 . . ?
H38 C61 H39 109.5 . . ?
C81 C62 C79 110.3(5) . . ?
C81 C62 C55 109.4(5) . . ?
C79 C62 C55 112.9(4) . . ?
C81 C62 C78 109.5(5) . . ?
C79 C62 C78 105.6(6) . . ?
C55 C62 C78 109.1(4) . . ?
C76 C63 C65 108.7(5) . . ?
C76 C63 C71 108.7(5) . . ?
C65 C63 C71 107.8(4) . . ?
C76 C63 C31 108.4(4) . . ?
C65 C63 C31 111.4(4) . . ?
C71 C63 C31 111.8(4) . . ?
C50 C64 C43 119.1(5) . . ?
C50 C64 H21 120.4 . . ?
C43 C64 H21 120.4 . . ?
C63 C65 H40 109.5 . . ?
C63 C65 H41 109.5 . . ?
H40 C65 H41 109.5 . . ?
C63 C65 H42 109.5 . . ?
H40 C65 H42 109.5 . . ?
H41 C65 H42 109.5 . . ?
C77 C66 C51 121.0(5) . . ?
C77 C66 H22 119.5 . . ?
C51 C66 H22 119.5 . . ?
C56 C67 H43 109.5 . . ?
C56 C67 H44 109.5 . . ?
H43 C67 H44 109.5 . . ?
C56 C67 H45 109.5 . . ?
H43 C67 H45 109.5 . . ?
H44 C67 H45 109.5 . . ?
C56 C68 H46 109.5 . . ?
C56 C68 H47 109.5 . . ?
H46 C68 H47 109.5 . . ?
C56 C68 H48 109.5 . . ?
H46 C68 H48 109.5 . . ?
H47 C68 H48 109.5 . . ?
C59 C69 H49 109.5 . . ?
C59 C69 H50 109.5 . . ?
H49 C69 H50 109.5 . . ?
C59 C69 H51 109.5 . . ?
H49 C69 H51 109.5 . . ?
H50 C69 H51 109.5 . . ?
C59 C70 H52 109.5 . . ?
C59 C70 H53 109.5 . . ?
H52 C70 H53 109.5 . . ?
C59 C70 H54 109.5 . . ?
H52 C70 H54 109.5 . . ?
H53 C70 H54 109.5 . . ?
C63 C71 H55 109.5 . . ?
C63 C71 H56 109.5 . . ?
H55 C71 H56 109.5 . . ?
C63 C71 H57 109.5 . . ?
H55 C71 H57 109.5 . . ?
H56 C71 H57 109.5 . . ?
C59 C72 H58 109.5 . . ?
C59 C72 H59 109.5 . . ?
H58 C72 H59 109.5 . . ?
C59 C72 H60 109.5 . . ?
H58 C72 H60 109.5 . . ?
H59 C72 H60 109.5 . . ?
C57 C73 H61 109.5 . . ?
C57 C73 H62 109.5 . . ?
H61 C73 H62 109.5 . . ?
C57 C73 H63 109.5 . . ?
H61 C73 H63 109.5 . . ?
H62 C73 H63 109.5 . . ?
C57 C74 H64 109.5 . . ?
C57 C74 H65 109.5 . . ?
H64 C74 H65 109.5 . . ?
C57 C74 H66 109.5 . . ?
H64 C74 H66 109.5 . . ?
H65 C74 H66 109.5 . . ?
C80 C75 C60 120.0(6) . . ?
C80 C75 H23 120.0 . . ?
C60 C75 H23 120.0 . . ?
C63 C76 H67 109.5 . . ?
C63 C76 H68 109.5 . . ?
H67 C76 H68 109.5 . . ?
C63 C76 H69 109.5 . . ?
H67 C76 H69 109.5 . . ?
H68 C76 H69 109.5 . . ?
C66 C77 C80 119.9(6) . . ?
C66 C77 H24 120.1 . . ?
C80 C77 H24 120.1 . . ?
C62 C78 H70 109.5 . . ?
C62 C78 H71 109.5 . . ?
H70 C78 H71 109.5 . . ?
C62 C78 H72 109.5 . . ?
H70 C78 H72 109.5 . . ?
H71 C78 H72 109.5 . . ?
C62 C79 H73 109.5 . . ?
C62 C79 H74 109.5 . . ?
H73 C79 H74 109.5 . . ?
C62 C79 H75 109.5 . . ?
H73 C79 H75 109.5 . . ?
H74 C79 H75 109.5 . . ?
C77 C80 C75 120.1(6) . . ?
C77 C80 H25 120.0 . . ?
C75 C80 H25 120.0 . . ?
C62 C81 H76 109.5 . . ?
C62 C81 H77 109.5 . . ?
H76 C81 H77 109.5 . . ?
C62 C81 H78 109.5 . . ?
H76 C81 H78 109.5 . . ?
H77 C81 H78 109.5 . . ?
C57 C86 H79 109.5 . . ?
C57 C86 H80 109.5 . . ?
H79 C86 H80 109.5 . . ?
C57 C86 H81 109.5 . . ?
H79 C86 H81 109.5 . . ?
H80 C86 H81 109.5 . . ?
C87 O3 H82 109.5 . . ?
O3 C87 H83 109.5 . . ?
O3 C87 H84 109.5 . . ?
H83 C87 H84 109.5 . . ?
O3 C87 H85 109.5 . . ?
H83 C87 H85 109.5 . . ?
H84 C87 H85 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
O2 C16 1.231(5) . ?
N1 C6 1.363(5) . ?
N1 C15 1.372(5) . ?
N1 H26 0.8800 . ?
N2 C13 1.356(5) . ?
N2 C27 1.385(5) . ?
N3 C37 1.357(5) . ?
N3 C26 1.411(5) . ?
N4 C34 1.322(6) . ?
N4 C39 1.362(5) . ?
C6 C10 1.413(6) . ?
C6 C29 1.426(6) . ?
N5 C8 1.363(5) . ?
N5 C12 1.382(5) . ?
N5 H27 0.8800 . ?
C8 C9 1.379(6) . ?
C8 C16 1.503(6) . ?
C9 C13 1.425(6) . ?
C9 C22 1.500(6) . ?
C10 C26 1.385(6) . ?
C10 C41 1.503(6) . ?
C11 C39 1.376(6) . ?
C11 C12 1.412(6) . ?
C11 C16 1.468(6) . ?
C12 C36 1.397(6) . ?
C13 C28 1.441(6) . ?
C14 C29 1.360(6) . ?
C14 C15 1.418(6) . ?
C14 H1 0.9500 . ?
C15 C23 1.398(6) . ?
C17 C31 1.380(7) . ?
C17 C55 1.380(7) . ?
C17 H2 0.9500 . ?
C18 C24 1.387(6) . ?
C18 C22 1.388(6) . ?
C18 H3 0.9500 . ?
C19 C28 1.345(6) . ?
C19 C27 1.445(6) . ?
C19 H4 0.9500 . ?
C20 C38 1.389(6) . ?
C20 C45 1.396(6) . ?
C20 C59 1.524(6) . ?
C21 C43 1.372(6) . ?
C21 C52 1.406(7) . ?
C21 C39 1.490(6) . ?
C22 C48 1.388(6) . ?
C23 C27 1.385(6) . ?
C23 C32 1.498(6) . ?
C24 C25 1.399(6) . ?
C24 C35 1.522(6) . ?
C25 C40 1.385(6) . ?
C25 H5 0.9500 . ?
C26 C33 1.419(6) . ?
C28 H6 0.9500 . ?
C29 H7 0.9500 . ?
C30 C38 1.382(6) . ?
C30 C44 1.392(6) . ?
C30 C57 1.546(7) . ?
C31 C49 1.423(6) . ?
C31 C63 1.539(7) . ?
C32 C45 1.378(6) . ?
C32 C44 1.395(6) . ?
C33 C42 1.349(7) . ?
C33 H8 0.9500 . ?
C34 C36 1.436(6) . ?
C34 C51 1.497(6) . ?
C35 C54 1.528(6) . ?
C35 C46 1.543(6) . ?
C35 C53 1.541(6) . ?
C36 C37 1.441(6) . ?
C37 C42 1.444(6) . ?
C38 H9 0.9500 . ?
C40 C48 1.402(6) . ?
C40 C56 1.528(6) . ?
C41 C49 1.367(6) . ?
C41 C47 1.405(6) . ?
C42 H10 0.9500 . ?
C43 C64 1.382(7) . ?
C43 H11 0.9500 . ?
C44 H12 0.9500 . ?
C45 H13 0.9500 . ?
C46 H28 0.9800 . ?
C46 H29 0.9800 . ?
C46 H30 0.9800 . ?
C47 C55 1.387(6) . ?
C47 H14 0.9500 . ?
C48 H15 0.9500 . ?
C49 H16 0.9500 . ?
C50 C58 1.373(7) . ?
C50 C64 1.384(8) . ?
C50 H17 0.9500 . ?
C51 C60 1.372(7) . ?
C51 C66 1.400(7) . ?
C52 C58 1.381(6) . ?
C52 H18 0.9500 . ?
C53 H31 0.9800 . ?
C53 H32 0.9800 . ?
C53 H33 0.9800 . ?
C54 H34 0.9800 . ?
C54 H35 0.9800 . ?
C54 H36 0.9800 . ?
C55 C62 1.553(7) . ?
C56 C68 1.535(7) . ?
C56 C61 1.542(7) . ?
C56 C67 1.549(7) . ?
C57 C86 1.516(7) . ?
C57 C73 1.531(7) . ?
C57 C74 1.529(7) . ?
C58 H19 0.9500 . ?
C59 C70 1.530(7) . ?
C59 C69 1.529(8) . ?
C59 C72 1.541(7) . ?
C60 C75 1.385(8) . ?
C60 H20 0.9500 . ?
C61 H37 0.9800 . ?
C61 H38 0.9800 . ?
C61 H39 0.9800 . ?
C62 C81 1.518(8) . ?
C62 C79 1.534(9) . ?
C62 C78 1.556(8) . ?
C63 C76 1.533(8) . ?
C63 C65 1.530(8) . ?
C63 C71 1.551(7) . ?
C64 H21 0.9500 . ?
C65 H40 0.9800 . ?
C65 H41 0.9800 . ?
C65 H42 0.9800 . ?
C66 C77 1.359(7) . ?
C66 H22 0.9500 . ?
C67 H43 0.9800 . ?
C67 H44 0.9800 . ?
C67 H45 0.9800 . ?
C68 H46 0.9800 . ?
C68 H47 0.9800 . ?
C68 H48 0.9800 . ?
C69 H49 0.9800 . ?
C69 H50 0.9800 . ?
C69 H51 0.9800 . ?
C70 H52 0.9800 . ?
C70 H53 0.9800 . ?
C70 H54 0.9800 . ?
C71 H55 0.9800 . ?
C71 H56 0.9800 . ?
C71 H57 0.9800 . ?
C72 H58 0.9800 . ?
C72 H59 0.9800 . ?
C72 H60 0.9800 . ?
C73 H61 0.9800 . ?
C73 H62 0.9800 . ?
C73 H63 0.9800 . ?
C74 H64 0.9800 . ?
C74 H65 0.9800 . ?
C74 H66 0.9800 . ?
C75 C80 1.387(10) . ?
C75 H23 0.9500 . ?
C76 H67 0.9800 . ?
C76 H68 0.9800 . ?
C76 H69 0.9800 . ?
C77 C80 1.371(10) . ?
C77 H24 0.9500 . ?
C78 H70 0.9800 . ?
C78 H71 0.9800 . ?
C78 H72 0.9800 . ?
C79 H73 0.9800 . ?
C79 H74 0.9800 . ?
C79 H75 0.9800 . ?
C80 H25 0.9500 . ?
C81 H76 0.9800 . ?
C81 H77 0.9800 . ?
C81 H78 0.9800 . ?
C86 H79 0.9800 . ?
C86 H80 0.9800 . ?
C86 H81 0.9800 . ?
O3 C87 1.391(9) . ?
O3 H82 0.8400 . ?
C87 H83 0.9800 . ?
C87 H84 0.9800 . ?
C87 H85 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
C15 N1 C6 C10 -179.6(4) . . . . ?
C15 N1 C6 C29 -0.3(5) . . . . ?
C12 N5 C8 C9 -169.4(4) . . . . ?
C12 N5 C8 C16 7.5(5) . . . . ?
N5 C8 C9 C13 -7.5(7) . . . . ?
C16 C8 C9 C13 176.0(4) . . . . ?
N5 C8 C9 C22 162.9(4) . . . . ?
C16 C8 C9 C22 -13.5(6) . . . . ?
N1 C6 C10 C26 -0.2(7) . . . . ?
C29 C6 C10 C26 -179.3(4) . . . . ?
N1 C6 C10 C41 179.6(4) . . . . ?
C29 C6 C10 C41 0.5(7) . . . . ?
C8 N5 C12 C36 175.8(4) . . . . ?
C8 N5 C12 C11 -3.3(5) . . . . ?
C39 C11 C12 N5 179.0(4) . . . . ?
C16 C11 C12 N5 -2.5(5) . . . . ?
C39 C11 C12 C36 -0.2(7) . . . . ?
C16 C11 C12 C36 178.3(4) . . . . ?
C27 N2 C13 C9 176.7(4) . . . . ?
C27 N2 C13 C28 -0.7(5) . . . . ?
C8 C9 C13 N2 0.1(7) . . . . ?
C22 C9 C13 N2 -170.6(4) . . . . ?
C8 C9 C13 C28 177.0(4) . . . . ?
C22 C9 C13 C28 6.4(6) . . . . ?
C6 N1 C15 C23 -179.3(4) . . . . ?
C6 N1 C15 C14 0.6(5) . . . . ?
C29 C14 C15 N1 -0.6(5) . . . . ?
C29 C14 C15 C23 179.3(4) . . . . ?
C39 C11 C16 O2 8.2(9) . . . . ?
C12 C11 C16 O2 -170.1(5) . . . . ?
C39 C11 C16 C8 -175.1(5) . . . . ?
C12 C11 C16 C8 6.6(5) . . . . ?
N5 C8 C16 O2 168.0(4) . . . . ?
C9 C8 C16 O2 -14.9(7) . . . . ?
N5 C8 C16 C11 -8.7(5) . . . . ?
C9 C8 C16 C11 168.3(4) . . . . ?
C24 C18 C22 C48 -1.9(6) . . . . ?
C24 C18 C22 C9 179.6(4) . . . . ?
C8 C9 C22 C48 123.9(5) . . . . ?
C13 C9 C22 C48 -64.9(6) . . . . ?
C8 C9 C22 C18 -57.6(6) . . . . ?
C13 C9 C22 C18 113.5(4) . . . . ?
N1 C15 C23 C27 4.0(7) . . . . ?
C14 C15 C23 C27 -175.9(5) . . . . ?
N1 C15 C23 C32 -177.2(4) . . . . ?
C14 C15 C23 C32 2.9(7) . . . . ?
C22 C18 C24 C25 2.2(6) . . . . ?
C22 C18 C24 C35 -176.8(4) . . . . ?
C18 C24 C25 C40 -0.8(6) . . . . ?
C35 C24 C25 C40 178.2(4) . . . . ?
C6 C10 C26 N3 5.0(8) . . . . ?
C41 C10 C26 N3 -174.8(4) . . . . ?
C6 C10 C26 C33 -171.6(5) . . . . ?
C41 C10 C26 C33 8.6(7) . . . . ?
C37 N3 C26 C10 -179.8(4) . . . . ?
C37 N3 C26 C33 -2.7(5) . . . . ?
C15 C23 C27 N2 -0.4(8) . . . . ?
C32 C23 C27 N2 -179.2(4) . . . . ?
C15 C23 C27 C19 -173.0(4) . . . . ?
C32 C23 C27 C19 8.1(7) . . . . ?
C13 N2 C27 C23 -172.5(4) . . . . ?
C13 N2 C27 C19 1.1(5) . . . . ?
C28 C19 C27 C23 172.6(4) . . . . ?
C28 C19 C27 N2 -1.2(5) . . . . ?
C27 C19 C28 C13 0.7(5) . . . . ?
N2 C13 C28 C19 -0.1(5) . . . . ?
C9 C13 C28 C19 -177.4(4) . . . . ?
C15 C14 C29 C6 0.4(5) . . . . ?
N1 C6 C29 C14 0.0(5) . . . . ?
C10 C6 C29 C14 179.2(4) . . . . ?
C55 C17 C31 C49 0.0(7) . . . . ?
C55 C17 C31 C63 178.4(4) . . . . ?
C27 C23 C32 C45 74.5(6) . . . . ?
C15 C23 C32 C45 -104.5(5) . . . . ?
C27 C23 C32 C44 -103.2(5) . . . . ?
C15 C23 C32 C44 77.8(6) . . . . ?
C10 C26 C33 C42 177.8(5) . . . . ?
N3 C26 C33 C42 0.6(6) . . . . ?
C39 N4 C34 C36 4.1(7) . . . . ?
C39 N4 C34 C51 -171.7(4) . . . . ?
C18 C24 C35 C54 -60.1(5) . . . . ?
C25 C24 C35 C54 120.9(4) . . . . ?
C18 C24 C35 C46 59.7(5) . . . . ?
C25 C24 C35 C46 -119.4(4) . . . . ?
C18 C24 C35 C53 178.9(4) . . . . ?
C25 C24 C35 C53 -0.1(6) . . . . ?
N5 C12 C36 C34 -175.0(4) . . . . ?
C11 C12 C36 C34 4.1(6) . . . . ?
N5 C12 C36 C37 7.0(7) . . . . ?
C11 C12 C36 C37 -173.9(4) . . . . ?
N4 C34 C36 C12 -6.3(7) . . . . ?
C51 C34 C36 C12 169.1(4) . . . . ?
N4 C34 C36 C37 171.8(4) . . . . ?
C51 C34 C36 C37 -12.8(7) . . . . ?
C26 N3 C37 C36 -178.9(4) . . . . ?
C26 N3 C37 C42 3.7(5) . . . . ?
C12 C36 C37 N3 -15.1(7) . . . . ?
C34 C36 C37 N3 167.1(4) . . . . ?
C12 C36 C37 C42 161.9(5) . . . . ?
C34 C36 C37 C42 -15.9(7) . . . . ?
C44 C30 C38 C20 -1.3(7) . . . . ?
C57 C30 C38 C20 179.7(4) . . . . ?
C45 C20 C38 C30 -0.2(7) . . . . ?
C59 C20 C38 C30 179.6(4) . . . . ?
C34 N4 C39 C11 0.4(6) . . . . ?
C34 N4 C39 C21 176.4(4) . . . . ?
C12 C11 C39 N4 -2.3(7) . . . . ?
C16 C11 C39 N4 179.6(5) . . . . ?
C12 C11 C39 C21 -177.8(4) . . . . ?
C16 C11 C39 C21 4.1(8) . . . . ?
C43 C21 C39 N4 37.1(6) . . . . ?
C52 C21 C39 N4 -137.7(4) . . . . ?
C43 C21 C39 C11 -147.2(5) . . . . ?
C52 C21 C39 C11 38.1(7) . . . . ?
C24 C25 C40 C48 -1.0(6) . . . . ?
C24 C25 C40 C56 178.4(4) . . . . ?
C26 C10 C41 C49 -109.2(5) . . . . ?
C6 C10 C41 C49 71.0(6) . . . . ?
C26 C10 C41 C47 68.9(5) . . . . ?
C6 C10 C41 C47 -111.0(5) . . . . ?
C26 C33 C42 C37 1.6(6) . . . . ?
N3 C37 C42 C33 -3.4(6) . . . . ?
C36 C37 C42 C33 179.3(5) . . . . ?
C52 C21 C43 C64 -3.4(7) . . . . ?
C39 C21 C43 C64 -178.3(4) . . . . ?
C38 C30 C44 C32 2.6(7) . . . . ?
C57 C30 C44 C32 -178.4(4) . . . . ?
C45 C32 C44 C30 -2.4(7) . . . . ?
C23 C32 C44 C30 175.4(4) . . . . ?
C44 C32 C45 C20 0.8(7) . . . . ?
C23 C32 C45 C20 -176.9(4) . . . . ?
C38 C20 C45 C32 0.4(7) . . . . ?
C59 C20 C45 C32 -179.3(4) . . . . ?
C49 C41 C47 C55 2.0(6) . . . . ?
C10 C41 C47 C55 -176.0(4) . . . . ?
C18 C22 C48 C40 0.0(6) . . . . ?
C9 C22 C48 C40 178.4(4) . . . . ?
C25 C40 C48 C22 1.4(6) . . . . ?
C56 C40 C48 C22 -178.0(4) . . . . ?
C47 C41 C49 C31 -2.3(6) . . . . ?
C10 C41 C49 C31 175.7(4) . . . . ?
C17 C31 C49 C41 1.2(6) . . . . ?
C63 C31 C49 C41 -177.2(4) . . . . ?
N4 C34 C51 C60 -61.0(6) . . . . ?
C36 C34 C51 C60 123.1(5) . . . . ?
N4 C34 C51 C66 118.6(5) . . . . ?
C36 C34 C51 C66 -57.4(7) . . . . ?
C43 C21 C52 C58 1.5(7) . . . . ?
C39 C21 C52 C58 176.3(4) . . . . ?
C31 C17 C55 C47 -0.3(7) . . . . ?
C31 C17 C55 C62 -179.0(4) . . . . ?
C41 C47 C55 C17 -0.7(6) . . . . ?
C41 C47 C55 C62 178.0(4) . . . . ?
C25 C40 C56 C68 2.2(6) . . . . ?
C48 C40 C56 C68 -178.4(4) . . . . ?
C25 C40 C56 C61 -117.9(5) . . . . ?
C48 C40 C56 C61 61.4(5) . . . . ?
C25 C40 C56 C67 122.1(5) . . . . ?
C48 C40 C56 C67 -58.5(5) . . . . ?
C38 C30 C57 C86 -121.2(5) . . . . ?
C44 C30 C57 C86 59.8(6) . . . . ?
C38 C30 C57 C73 120.4(5) . . . . ?
C44 C30 C57 C73 -58.6(6) . . . . ?
C38 C30 C57 C74 -0.1(7) . . . . ?
C44 C30 C57 C74 -179.0(4) . . . . ?
C64 C50 C58 C52 -3.7(7) . . . . ?
C21 C52 C58 C50 2.0(7) . . . . ?
C38 C20 C59 C70 -3.1(7) . . . . ?
C45 C20 C59 C70 176.6(5) . . . . ?
C38 C20 C59 C69 -123.8(5) . . . . ?
C45 C20 C59 C69 55.9(6) . . . . ?
C38 C20 C59 C72 116.0(5) . . . . ?
C45 C20 C59 C72 -64.2(6) . . . . ?
C66 C51 C60 C75 3.6(9) . . . . ?
C34 C51 C60 C75 -176.9(5) . . . . ?
C17 C55 C62 C81 60.4(6) . . . . ?
C47 C55 C62 C81 -118.3(5) . . . . ?
C17 C55 C62 C79 -176.5(5) . . . . ?
C47 C55 C62 C79 4.9(7) . . . . ?
C17 C55 C62 C78 -59.3(6) . . . . ?
C47 C55 C62 C78 122.0(5) . . . . ?
C17 C31 C63 C76 -117.8(6) . . . . ?
C49 C31 C63 C76 60.6(6) . . . . ?
C17 C31 C63 C65 122.7(5) . . . . ?
C49 C31 C63 C65 -59.0(6) . . . . ?
C17 C31 C63 C71 2.0(7) . . . . ?
C49 C31 C63 C71 -179.6(4) . . . . ?
C58 C50 C64 C43 1.9(7) . . . . ?
C21 C43 C64 C50 1.8(7) . . . . ?
C60 C51 C66 C77 -1.5(9) . . . . ?
C34 C51 C66 C77 178.9(5) . . . . ?
C51 C60 C75 C80 -2.5(11) . . . . ?
C51 C66 C77 C80 -1.6(10) . . . . ?
C66 C77 C80 C75 2.6(12) . . . . ?
C60 C75 C80 C77 -0.6(12) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 446 52 ' '
2 0.500 0.000 0.000 446 52 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653109
